Scientific Publications

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List of Publications

Full, searchable list of QuantumATK papers, complete with abstracts and links to the full text papers.

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S.M. Aghaei, A. Aasi, S. Farhangdoust & B. Panchapakesan, Graphene-like BC6N nanosheets are potential candidates for detection of volatile organic compounds (VOCs) in human breath: A DFT study, Applied Surface Science, Vol. 536 pp. 147756 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147756   
Abstract: In this work, we employ first-principles density functional theory calculations and nonequilibrium Green's function formalism to investigate the potential application of graphene-like borocarbonitride BC6N) for high-performance volatile organic compound (VOC) sensors used for human breath analysis. The adsorption behaviors of several VOCs (acetone, ethanol, methanol, formaldehyde, and toluene) and interfering gases in exhaled breath (carbon dioxide and water) are examined. The BC6N monolayer is a semiconductor with a bandgap of 1.228 eV. It is discovered that all the above gas molecules are physisorbed on the pristine BC6N sheet. The energy bandgap of pristine BC6N is slightly altered after interaction with the gas molecules. It is revealed that introducing a single carbon vacancy in the BC6N sheet can significantly increase the adsorption energies of the gas molecules. The modification of current-voltage responses due to VOC's disclose that the sensor shows high sensitivity, selectivity and short recovery for ethanol. Our results suggest that defective BC6N is a compelling and feasible candidate for chemiresistive sensors for applications in room temperature breath analysis of VOCs.
BibTeX:
@article{Aghaei2021,
   title = {Graphene-like BC6N nanosheets are potential candidates for detection of volatile organic compounds (VOCs) in human breath: A DFT study},
   author = {Aghaei, S. M. and Aasi, A. and Farhangdoust, S. and Panchapakesan, B.},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {536},
  
   pages = {147756},
   year = {2021},
   keywords = {BC6N,Borocarbonitride,Breath rnalysis,DFT,Gas sensor,Graphene-like,VOC},
  
   doi = {10.1016/j.apsusc.2020.147756},
  
}
Haibin Guo, Jing Ning, Boyu Wang, Xin Feng, Maoyang Xia, Dong Wang, Yanqing Jia, Jincheng Zhang & Yue Hao, Sodium ion-intercalated nanoflower 1T–2H MoSe2–graphene nanocomposites as electrodes for all-solid-state supercapacitors, Journal of Alloys and Compounds, Vol. 853 pp. 157116 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jallcom.2020.157116   
Abstract: TMDC have a unique layered structure that allows the insertion or extraction of various guest substances between layers, making them advantageous in energy storage. In this article, we demonstrate a sodium-intercalated electrode based on nanoflower 1T–2H MoSe2–graphene with an ultrahigh electrochemical performance for highly efficient energy storage applications. To increase the probability that ion insertion/extraction reactions occur inside the electrode material, we insert sodium ions into MoSe2–graphene material using a simple one-step hydrothermal method. Through density functional theory, we find that the insertion of sodium ions not only expands the distance between the layers to provide space for electrolyte ions but also moves the Fermi level closer to the conduction band, increasing the conductivity of MoSe2. The nanoflower structure provides a large specific surface area and increases the contact of ions with the surface of the material. The composite electrode has an ultrahigh capacity of 143.6 mAh g−1 at a current density of 0.5 A g−1. The all-solid-state supercapacitor makes with the composite electrode exhibits a superhigh power density of up to 3024 W kg−1.This study achieves an enhanced and efficient energy storage in a simple and direct way.
BibTeX:
@article{Guo2021,
   title = {Sodium ion-intercalated nanoflower 1T–2H MoSe2–graphene nanocomposites as electrodes for all-solid-state supercapacitors},
   author = {Guo, Haibin and Ning, Jing and Wang, Boyu and Feng, Xin and Xia, Maoyang and Wang, Dong and Jia, Yanqing and Zhang, Jincheng and Hao, Yue},
  
   journal = {Journal of Alloys and Compounds},
  
   publisher = {Elsevier Ltd},
   volume = {853},
  
   pages = {157116},
   year = {2021},
   keywords = {1T-2H MoSe2/Graphene,All-solid-state,Nanoflower,Sodium ion insertion,Supercapacitor},
  
   doi = {10.1016/j.jallcom.2020.157116},
  
}
Innocent Joseph, Kaiwei Wan, Sajjad Hussain, Lingju Guo, Liming Xie & Xinghua Shi, Interlayer angle-dependent electronic structure and optoelectronic properties of BP-MoS2 heterostructure: A first principle study, Computational Materials Science, Vol. 186 pp. 110056 (2021)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.110056   
Abstract: In vdW heterostructures, the individual two-dimensional (2D) layers can have strong coupling and hence different electronic structures which makes it superior in electronic and optoelectronic applications. Here, based on density functional theory (DFT) calculations, we studied the interlayer rotation-angle dependent electronic structures and optoelectronic properties of BP-MoS2 vdW heterostructure. Within the range of 0–60°, the heterostructure shows tunable band alignment through type I and II with changes in interlayer rotation angle. Specifically, BP-MoS2 vdW heterostructures with rotation angles of 0°, 13.17°, and 60° were predicted to be type II and possess a significant potential drop across the interface to separate photoinduced-charge carriers, which is crucial for applications in photovoltaic and photocatalysis. Concurrently, BP-MoS2 heterostructures with rotation angles of 21.79°, 27.80°, and 38.21° were predicted to have type I band alignment and the inner band may serve as trap states for radiative photo-induced charge carriers which is also favorable for application in optoelectronic devices such as light emitting diodes (LEDs). Since the interlayer rotation is controllable during the synthesis of vdW heterostructures, our findings may greatly expand the application scope of engineered 2D materials for possible future applications in nanoelectronics.
BibTeX:
@article{Joseph2021,
   title = {Interlayer angle-dependent electronic structure and optoelectronic properties of BP-MoS2 heterostructure: A first principle study},
   author = {Joseph, Innocent and Wan, Kaiwei and Hussain, Sajjad and Guo, Lingju and Xie, Liming and Shi, Xinghua},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {186},
  
   pages = {110056},
   year = {2021},
   keywords = {Band alignment,Electronic structure,Interlayer rotation angle,Optoelectronics,density functional theory (DFT),vdW heterostructures},
  
   doi = {10.1016/j.commatsci.2020.110056},
  
}
A.I. Kochaev, R.M. Meftakhutdinov, R.T. Sibatov & D.A. Timkaeva, Optical and thermoelectric properties of graphenylene and octagraphene nanotubes from first-principles calculations, Computational Materials Science, Vol. 186 pp. 109999 (2021)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.109999   
Abstract: Optical and thermoelectric properties of graphenylene and octagraphene nanotubes (GrNTs and OcNTs) are studied by means of first-principles calculations. The absorption coefficient, optical conductivity, and complex refractive index are calculated using the density functional theory and the Kubo–Greenwood formula. It is shown that the studied structures effectively absorb electromagnetic waves of the visible range, and these nanotubes are promising for the development of electromagnetic radiation sensors. Using the nonequilibrium Green functions method, transport coefficients and thermoelectric figure of merit are estimated and analyzed. The electronic and thermal characteristics of GrNTs and OcNTs are compared with the characteristics of graphene nanotubes.
BibTeX:
@article{Kochaev2021,
   title = {Optical and thermoelectric properties of graphenylene and octagraphene nanotubes from first-principles calculations},
   author = {Kochaev, A. I. and Meftakhutdinov, R. M. and Sibatov, R. T. and Timkaeva, D. A.},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {186},
  
   pages = {109999},
   year = {2021},
   keywords = {Archimedean lattice,Graphenylene,Nanoantenna,Nanoelectronics,Nanotube,Octagraphene,Thermoelectrics},
  
   doi = {10.1016/j.commatsci.2020.109999},
  
}
Ehab Salih & Ahmad I. Ayesh, Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 125 pp. 114418 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2020.114418   
Abstract: In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, the effect of passivating AGNR on the sensing performance toward CO and CO2 gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). The obtained results reflected no significant changes in the adsorption parameters of CO and CO2 molecules on H-AGNR and N-AGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be −0.446 and −0.436 eV, while for the case of CO2, the adsorption energies were found to be −0.426 and −0.432 eV, respectively. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt–H-AGNR, and Pt–N-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt–N-AGNR as well as CO2 on both Pt–H-AGNR and Pt–N-AGNR. Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt–H-AGNR. Besides to the adsorption energy (Eads), the adsorption distance ((D), charge transfer (ΔQ), the density of states (DOS), as well as the band structure have been examined to confirm the adsorption of CO and CO2 on the four systems.
BibTeX:
@article{Salih2021,
   title = {Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study},
   author = {Salih, Ehab and Ayesh, Ahmad I.},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {125},
  
   pages = {114418},
   year = {2021},
   keywords = {Adsorption energy,DFT,Graphene nanoribbon,Passivation,Platinum},
  
   doi = {10.1016/j.physe.2020.114418},
  
}
Pengpeng Sang, Xiaolei Ma, Qianwen Wang, Wei Wei, Fei Wang, Jixuan Wu, Xuepeng Zhan, Yuan Li & Jiezhi Chen, Toward high-performance monolayer graphdiyne transistor: Strain engineering matters, Applied Surface Science, Vol. 536 pp. 147836 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147836   
Abstract: Advanced two-dimensional (2D) semiconductors and leakage currents suppression are critical for the technology of sub-10 nm field-effect transistors (FETs). Here, by first-principles calculations, we demonstrate that graphdiyne (GDY) represents an excellent candidate of 2D semiconductors for application in sub-10 nm FETs. Importantly, strain engineering can substantially suppress the leakage current of graphdiyne transistor (GDY-FET) with underlap-free configuration by 2–4 orders of magnitude. Quantum-transport simulations reveal that pristine GDY-FET with 7.3/8.8 nm node presents ON currents of 1904/1264 µA/µm, while strain-engineered GDY-FET can be further scaled down to 6.1 nm with ON currents of 1335–1424 µA/µm, which fully meet the device-parameter requirement of the International Technology Roadmap for Semiconductors. Moreover, under 8–10% strain, the 8.8 nm GDY-FET is expected to be of both high performance and low power. The strain engineering can also reduce the subthreshold swing by 15–37% for the 5.1–8.8 nm GDY-FETs.
BibTeX:
@article{Sang2021,
   title = {Toward high-performance monolayer graphdiyne transistor: Strain engineering matters},
   author = {Sang, Pengpeng and Ma, Xiaolei and Wang, Qianwen and Wei, Wei and Wang, Fei and Wu, Jixuan and Zhan, Xuepeng and Li, Yuan and Chen, Jiezhi},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {536},
  
   pages = {147836},
   year = {2021},
   keywords = {Monolayer graphdiyne,Quantum transport,Strain engineering,Sub-10 nm transistor},
  
   doi = {10.1016/j.apsusc.2020.147836},
  
}
G.M. Whyte, C. Awada, P.O. Offor, F.U. Whyte, M.B. Kanoun, S. Goumri-Said, A. Alshoaibi, A.B.C. Ekwealor, M. Maaza & Fabian I. Ezema, Experimental and theoretical studies of the solid-state performance of electrodeposited Yb2O3/As2Se3 nanocomposite films, Journal of Alloys and Compounds, Vol. 855 pp. 157324 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jallcom.2020.157324   
Abstract: The influence of the rare-earth oxide (Yb2O3) on arsenic selenide (As–Se) host is currently investigated and documented in this study. Nanocomposite films were grown using the electrodeposition (ED) technique with the addition of 1 – 4 mol% Yb2O3. The film's optical structural, optical, morphological, and electronic features were studied. The host matrix presents the monoclinic structure whereas the composite films present two phases –cubic and orthorhombic crystal structure. Crystallites within nano sizes (36.2 nm) were recorded for the pristine film while the composite films showed sizes ranging from 37.2 to 48.1 nm. Moreover, the Raman spectra revealed low energy Raman phonons characteristic of Se8 rings, As4Se4 cages, As–Se hetero-polar bonds whose cleavage was due to the diffusion of the Yb ions into the host matrix as shown by the Raman shift. More so, the refractive index peaked at n = 2.66 in the λ interval of 350–600 nm, while the SEM images showed nano-balls and nanoclusters which are fairly homogeneous. PL studies exhibited multimode emission bands spanning the UV–Vis–NIR regions. First-principles calculations were employed to investigate the structural properties and electronic structure of the pristine (As–Se) film, as well as Yb contribution. It was found that Yb addition leads to reduce the bandgap energy and consequently the lone pair p-states of Se contribute nearby to Fermi energy level. Hence, the experimental and theoretical results of films afford potential applications in phase-change memory (PCM) and downconverting solar cell window layer.
BibTeX:
@article{Whyte2021,
   title = {Experimental and theoretical studies of the solid-state performance of electrodeposited Yb2O3/As2Se3 nanocomposite films},
   author = {Whyte, G. M. and Awada, C. and Offor, P. O. and Whyte, F. U. and Kanoun, M. B. and Goumri-Said, S. and Alshoaibi, A. and Ekwealor, A. B.C. and Maaza, M. and Ezema, Fabian I.},
  
   journal = {Journal of Alloys and Compounds},
  
   publisher = {Elsevier Ltd},
   volume = {855},
  
   pages = {157324},
   year = {2021},
   keywords = {Electrodeposition,Electronic structure,First-principles calculation,Raman,Rare-earth oxide},
  
   doi = {10.1016/j.jallcom.2020.157324},
  
}
Shoujian Wu, Zhixiong Yang, Ai Min Guo & Fangping Ouyang, Electron transport along boron nanotubes rolled from β12-borophene: A first-principles study, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 126 pp. 114457 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2020.114457   
Abstract: Very recently, the two-dimensional material of borophene, a single layer of boron, has been attracting extensive interest among the scientific communities. In this paper, we study the electron transport through boron nanotubes (BNTs), rolled from β12-borophene, using the density functional theory and the non-equilibrium Green's function, by considering chirality and tube diameters. Our results indicate that the BNTs exhibit metallic behavior and their electron transport properties strongly depend on chirality. When the tube diameter is increased, the current will be significantly enhanced for the zigzag-BNTs and not always depend on diameters for the armchair ones, although the transmission ability of both BNTs is increased at zero bias voltage. Besides, the negative differential resistance can be observed in the zigzag-BNTs that the current increases with the bias voltage at first and then declines by further increasing the bias voltage. Electrons cannot transport along (3,3)-BNT when the bias voltage exceeds 1.0 V. While for the armchair-BNTs, the negative different resistance cannot happen in (2,0)-BNT and occurs in a narrower range of the bias voltage for other armchair-BNTs. The underlying physics of the negative differential resistance is elucidated. Our result indicated that the BNTs can be promising for the use in NDR-based nanodevices.
BibTeX:
@article{Wu2021,
   title = {Electron transport along boron nanotubes rolled from β12-borophene: A first-principles study},
   author = {Wu, Shoujian and Yang, Zhixiong and Guo, Ai Min and Ouyang, Fangping},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {126},
  
   pages = {114457},
   year = {2021},
   keywords = {Boron nanotube,Electron transport,Negative differential resistance,Nonequilibrium Green's function},
  
   doi = {10.1016/j.physe.2020.114457},
  
}
Siyuan Xu, Yiheng Yin, Huan Niu, Xiting Wang, Chen Shao, Kai Xi, Zhaofu Zhang & Yuzheng Guo, Adsorption and diffusion of alkali atoms on FeX2 (X = Se, S) surfaces for potassium-ion battery applications, Applied Surface Science, Vol. 536 pp. 147774 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147774   
Abstract: The adsorption and diffusion behaviors of alkali atoms on all stable surfaces of FeX2 (X = Se, S) were studied by DFT calculation to investigate its application potential as electrode material for potassium-ion battery applications. The surface energies of all possible surfaces of FeSe2 and FeS2 are calculated to identify the stable ones with Wulff construction, and these surfaces were FeS2(0 0 1), FeSe2(1 1 0), and the FeSe2(0 0 1) surface, and the stable adsorption sites on those surfaces were also identified. Based on the chosen positions, the diffusion paths of the alkali atoms on these surfaces were examined to obtain the diffusion energy barrier of all these surfaces. It turned out that the lowest energy barrier was only 0.06 eV which occurred on FeS2(0 0 1) surface and FeSe2(1 1 0) surface. According to this research, FeSe2 offered both suitable negative adsorption energy and a relatively small diffusion barrier, which made it a promising electrode material of potassium-ion batteries.
BibTeX:
@article{Xu2021,
   title = {Adsorption and diffusion of alkali atoms on FeX2 (X = Se, S) surfaces for potassium-ion battery applications},
   author = {Xu, Siyuan and Yin, Yiheng and Niu, Huan and Wang, Xiting and Shao, Chen and Xi, Kai and Zhang, Zhaofu and Guo, Yuzheng},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {536},
  
   pages = {147774},
   year = {2021},
   keywords = {Adsorption energy,Alkali atom,Diffusion barrier,FeX2 (X = Se,Potassium-ion batteries,S) surface},
  
   doi = {10.1016/j.apsusc.2020.147774},
  
}
Sheng Yu, Yu Wang, Yuzhen Song, Lei Xia, Xiaolong Yang, Hui Fang, Qiliang Li & Xiaoguang Li, Hole doping induced half-metallic itinerant ferromagnetism and giant magnetoresistance in CrI3 monolayer, Applied Surface Science, Vol. 535 pp. 147693 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147693   
Abstract: The exploit of magnetic devices with high magnetoresistance is vital for the development of magnetic sensing and data storage technologies. Here, using density functional calculations combined with Monte Carlo simulations, we explore the magnetic properties and spin-dependent transport of CrI3 monolayer under an electrostatic hole doping. Extraordinarily, the magnetoresistance can be controlled over 106% within a certain doping density range. The hole doping can render CrI3 monolayer half-metallic and nearly 100% spin-polarization at Fermi energy level can be achieved. Moreover, the hole doping can significantly enhance the stability of itinerant ferromagnetism. The Heisenberg exchange parameters can be significantly improved and meanwhile, the Curie temperature can be boosted to room temperature via a doping density of 8.49 × 1014 cm−2. This study reveals that the carrier doping engineering can enable two-dimensional CrI3 as a remarkable material for developing practical and high-performance spintronic nanodevices.
BibTeX:
@article{Yu2021,
   title = {Hole doping induced half-metallic itinerant ferromagnetism and giant magnetoresistance in CrI3 monolayer},
   author = {Yu, Sheng and Wang, Yu and Song, Yuzhen and Xia, Lei and Yang, Xiaolong and Fang, Hui and Li, Qiliang and Li, Xiaoguang},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {535},
  
   pages = {147693},
   year = {2021},
   keywords = {Carrier doping,Giant magnetoresistance,Half metal,Itinerant ferromagnetism,Two dimensional monolayer},
  
   doi = {10.1016/j.apsusc.2020.147693},
  
}
A. Aasi, S.M. Aghaei & B. Panchapakesan, A density functional theory study on the interaction of toluene with transition metal decorated carbon nanotubes: A promising platform for early detection of lung cancer from human breath, Nanotechnology, Vol. 31(41), pp. 415707 (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6528/ab9da9    URL: https://iopscience.iop.org/article/10.1088/1361-6528/ab9da9 https://iopscience.iop.org/article/10.1088/1361-6528/ab9da9/meta   
Abstract: In this study, single-wall carbon nanotubes (SWCNTs) decorated by platinum-group transition metals (Pt, Pd, Rh, or Ru) were introduced as promising nanosensors for the detection of toluene, an important biomarker in the exhaled breath of the lung cancer patients. First-principle calculations based on density functional theory (DFT) was employed to scrutinize the impact of an individual toluene gas molecule on the structural, electronic, and magnetic properties of pristine and metal decorated SWCNTs. It was discovered that toluene is physisorbed on the pristine SWCNT through the interaction of the pi orbitals of the carbon atoms in the toluene and the nanotube. Decoration of the SWCNT with metal atoms enhanced the adsorption energies significantly by means of strong overlapping between d orbital of the metal atoms and p orbital of C atoms in the benzene ring of toluene. Investigations showed that toluene is strongly chemisorbed on Rh- and Ru-SWCNT systems via strong covalent bonds with the superior response (-96.98% and -99.98%, respectively), and moderately chemisorbed on Pt-SWCNTs (-27.3%) and Pd-SWCNTs (61.60%). Our findings propose metal decorated SWCNT molecular sensors are attractive candidates for the detection of toluene and other lung cancer biomarkers in the exhaled breath of the lung cancer patients.
BibTeX:
@article{Aasi2020,
   title = {A density functional theory study on the interaction of toluene with transition metal decorated carbon nanotubes: A promising platform for early detection of lung cancer from human breath},
   author = {Aasi, A. and Aghaei, S. M. and Panchapakesan, B.},
  
   journal = {Nanotechnology},
  
   publisher = {IOP Publishing Ltd},
   volume = {31},
   number = {41},
   pages = {415707},
   year = {2020},
   keywords = {breath analysis,carbon nanotubes,dft,lung cancer,metal decorated,toluene,volatile organic compounds},
  
   doi = {10.1088/1361-6528/ab9da9},
   url = {https://iopscience.iop.org/article/10.1088/1361-6528/ab9da9 https://iopscience.iop.org/article/10.1088/1361-6528/ab9da9/meta},
}
Iwnetim Iwnetu Abate, Chunjing J. Jia, Brian Moritz & Thomas P. Devereaux, Ab initio molecular dynamics study of SiO2 lithiation, Chemical Physics Letters, Vol. 739 pp. 136933 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2019.136933   
Abstract: Li-ion batteries (LIBs) are sought to meet the demand for high energy storage applications. Due to its high specific charge capacity and low discharge potential, SiO2 is a promising candidate material for LIBs anodes. To design high performance anodes and coating materials using SiO2, understanding the structural transformation and Li-ion kinetics in different structural forms of SiO2 is essential. Here, we performed ab initio molecular dynamics to study the lithiation mechanism for crystalline and amorphous SiO2 and the effect of surface termination to elucidate the lithiation process of conversion oxides and contribute to the development of future LIBs.
BibTeX:
@article{Abate2020,
   title = {Ab initio molecular dynamics study of SiO2 lithiation},
   author = {Abate, Iwnetim Iwnetu and Jia, Chunjing J. and Moritz, Brian and Devereaux, Thomas P.},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {739},
  
   pages = {136933},
   year = {2020},
  
  
   doi = {10.1016/j.cplett.2019.136933},
  
}
E. Adabifiroozjaei, S.S. Mofarah, H. Ma, Y. Jiang, M. Hussein N. Assadi & T.S. Suzuki, Molecular dynamics simulation of vacancy cluster formation in β- and α-Si3N4, Computational Materials Science, Vol. 178 pp. 109632 (2020)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.109632   
Abstract: Molecular dynamics simulation is used to study vacancy cluster formation in β- and α-Si3N4 with varying vacancy contents (0–25.6 at%). Vacancies are randomly created in supercells, which were subsequently heat-treated for 114 ns. The results show that both β and α can tolerate vacancies up to 12.8 at% and form clusters, confirming previous experimental data indicating 8 at% vacancy in α-Si3N4. However, 25.6 at% vacancy in β results in complete amorphization, while the same amount in α results in a transformation of a semi-amorphous α phase to a defective β phase, leading to the removal of the clusters in newly formed β. This clearly explains why cluster vacancies are not experimentally observed in β, considering that β-Si3N4 ceramics are produced from α. Furthermore, the lattice parameters of both modifications increase with increasing vacancy content, revealing the cause of different lattice constants that were previously reported for α-Si3N4.
BibTeX:
@article{Adabifiroozjaei2020,
   title = {Molecular dynamics simulation of vacancy cluster formation in β- and α-Si3N4},
   author = {Adabifiroozjaei, E. and Mofarah, S. S. and Ma, H. and Jiang, Y. and Assadi, M. Hussein N. and Suzuki, T. S.},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {178},
  
   pages = {109632},
   year = {2020},
   keywords = {MD simulation,Silicon nitride,Vacancy cluster},
  
   doi = {10.1016/j.commatsci.2020.109632},
  
}
Osazuwa G. Agbonlahor, Manoharan Muruganathan, Tomonori Imamura & Hiroshi Mizuta, Adsorbed Molecules as Interchangeable Dopants and Scatterers with a Van der Waals Bonding Memory in Graphene Sensors, ACS Sensors, Vol. 5(7), pp. 2003--2009 (2020)
Abstract    BibTeX    DOI: 10.1021/acssensors.0c00403    URL: https://pubs.acs.org/doi/abs/10.1021/acssensors.0c00403   
Abstract: Molecular adsorption-induced doping and scattering play a central role in the detection mechanism of graphene gas sensors. However, while the doping contributions in electric field-enhanced gas sensing is well studied, an understanding of the effects of scattering is still lacking. In this work, the scattering contribution of the graphene-molecule van der Waals (vdW) complex is studied under various electric fields and the associated vdW bonding retention in the complex is investigated. We show that contrary to the generally opined view, doping does not always dominate the graphene-molecule vdW complex interaction and consequently the conductivity response in graphene sensors, rather the vdW complex interaction only shows doping-dominated interaction at zero electric fields while scattering increases with electric field modulation. The experimentally observed electric field-dependent scattering response agrees with electron difference density analysis from density functional theory (DFT) calculations, which shows that scattering is directly dependent on the electric field-induced molecular reorientation as well as the redistribution and delocalization of charge in the graphene-gas molecule vdW complex. Furthermore, "vdW bonding memory", i.e., retention of electric field-induced vdW bonding states after turning off the electric field, is observed and shown to result from the high binding energies of the vdW complexes, which are an order of magnitude higher than the sensing measurement thermal energy. This vdW bonding memory in the graphene-molecule complexes is important for the molecular identification of adsorbed gases based on their tunable charge transfer characteristics.
BibTeX:
@article{Agbonlahor2020,
   title = {Adsorbed Molecules as Interchangeable Dopants and Scatterers with a Van der Waals Bonding Memory in Graphene Sensors},
   author = {Agbonlahor, Osazuwa G. and Muruganathan, Manoharan and Imamura, Tomonori and Mizuta, Hiroshi},
  
   journal = {ACS Sensors},
  
   publisher = {American Chemical Society},
   volume = {5},
   number = {7},
   pages = {2003--2009},
   year = {2020},
   keywords = {doping,gas sensors,graphene,orbital overlap,scattering,van der Waals bonding memory},
  
   doi = {10.1021/acssensors.0c00403},
   url = {https://pubs.acs.org/doi/abs/10.1021/acssensors.0c00403},
}
Muhammad Ali, Saba Khan, Falah Awwad & Nacir Tit, High gas-sensing selectivity of bilaterally edge-doped graphene nano-ribbons towards detecting NO2, O2 and SO3 gas molecules: Ab-initio investigation, Applied Surface Science, Vol. 514 pp. 145866 (2020)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.145866   
Abstract: The adsorption and gas-sensing properties of B/N edge-doped graphene nano-ribbons (GNRs) are investigated using state-of-the-art computational technique, which is based on a combination of density-functional theory (DFT) and non-equilibrium Green's functions (NEGF) formalism. First, the assessment of the effects dopants' positions, with respect to edges of GNR, on the transport properties has revealed that the bilaterally B/N edge-doping of GNR would yield negative-differential resistance (NDR) IV-characteristics, due to the back-scattering events. Then, the double-edge-doped GNR:B and GNR:N were used to study the gas-sensing properties. The results of adsorption tests show that chemisorption processes can be attained for NO2 and O2 molecules on GNR:B and SO3 molecule on GNR:N. Furthermore, the results of calculations of transport properties show that the chemisorption processes of these molecules can yield enormous rectifications to the IV-characteristics to sweep the NDR behaviors and should consequently yield large sensors responses in GNR-based devices. Comparison to many other gases is performed and it is concluded that edge-doping in both GNR:B and GNR:N would yield exceptionally high selectivity towards detecting toxic NO2 and SO3 gases, respectively. The combined GNR:B- and GNR:N-based sensors are suggested to be used as gas-sensor and alarm-sensor for NO2 gas, respectively. Our theoretical findings are corroborated with available experimental data.
BibTeX:
@article{Ali2020,
   title = {High gas-sensing selectivity of bilaterally edge-doped graphene nano-ribbons towards detecting NO2, O2 and SO3 gas molecules: Ab-initio investigation},
   author = {Ali, Muhammad and Khan, Saba and Awwad, Falah and Tit, Nacir},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {514},
  
   pages = {145866},
   year = {2020},
   keywords = {Adsorbates on surfaces,Calculations of density of states,Chemisorption/physisorption,DFT,Electronic transport in graphene,Graphene},
  
   doi = {10.1016/j.apsusc.2020.145866},
  
}
Adil Alshoaibi, Mohammed Benali Kanoun, Bakhtiar Ul Haq, Salem Alfaify & Souraya Goumri-Said, Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3on the Electronic Structures and Optical Properties: A First-Principles Study, ACS Omega, Vol. 5(25), pp. 15502--15509 (2020)
Abstract    BibTeX    DOI: 10.1021/acsomega.0c01638    URL: https://dx.doi.org/10.1021/acsomega.0c01638   
Abstract: We reported a systematic study of the effects of Y doping BaTiO3 at Ba and Ti sites. We assessed the structural, electronic, and optical properties by employing first-principles calculations within the Tran-Blaha-modified Becke-Johnson (TB-mBJ) potential and generalized gradient approximation + U approaches. We calculated the lattice constants and bond lengths for pure and Y-doped BaTiO3. We explored the consequences of electronic structure and optical property modification because of Y doping in BaTiO3. Indeed, Y doping has led to various modifications in the electronic structures of BaTiO3 by inducing a shift of the conduction band through lower energies for the Ba site and higher energies for the Ti site. It was found that Y doping, either at Ba or at Ti sites, strongly enhanced the BaTiO3 dielectric constant properties. The transformation in bonding was explored via the charge density contours and Born effective charges. We used the state of art of polarization theory based on finite difference and Berry-phase approaches to investigate piezoelectricity. Y doping has increased the dielectric constants but canceled the piezoelectricity as they changed to metallic nature. We could look into the future for potential doping, preserving the semiconductor nature of BaTiO3 and increasing the permittivity with large dielectric loss.
BibTeX:
@article{Alshoaibi2020,
   title = {Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3on the Electronic Structures and Optical Properties: A First-Principles Study},
   author = {Alshoaibi, Adil and Kanoun, Mohammed Benali and Ul Haq, Bakhtiar and Alfaify, Salem and Goumri-Said, Souraya},
  
   journal = {ACS Omega},
  
   publisher = {American Chemical Society},
   volume = {5},
   number = {25},
   pages = {15502--15509},
   year = {2020},
  
  
   doi = {10.1021/acsomega.0c01638},
   url = {https://dx.doi.org/10.1021/acsomega.0c01638},
}
Nesrine Ammouchi, Hamza Allal, Youghourta Belhocine, Sarah Bettaz & Emna Zouaoui, DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum, Journal of Molecular Liquids, Vol. 300 pp. 112309 (2020)
Abstract    BibTeX    DOI: 10.1016/j.molliq.2019.112309   
Abstract: The corrosion inhibition performance of conformers of some selected pyrazinamide derivatives was investigated using density functional theory (DFT) and molecular dynamics simulations. Miscellaneous global and local chemical reactivity descriptors were calculated and correlated to the inhibition efficiency such as the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO), the energy gap (∆Egap), ionization energy (I), electron affinity (A), dipole moment (μ), absolute hardness (η), absolute electronegativity, absolute softness (σ) and the fraction of electron transferred (ΔN). The Fukui function and local softness indices were computed for the determination of the most plausible nucleophilic and electrophilic attack sites. Overall, our results pointed out that the inhibition performance correlates well with the calculated quantum chemical parameters. The adsorption of pyrazinamide derivatives on the aluminum surface was modeled to unravel the adsorption mechanism which involves mainly established covalent Al[sbnd]O bonds as a determinant factor corroborating thus the observed ranking of the inhibition efficiency trend.
BibTeX:
@article{Ammouchi2020,
   title = {DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum},
   author = {Ammouchi, Nesrine and Allal, Hamza and Belhocine, Youghourta and Bettaz, Sarah and Zouaoui, Emna},
  
   journal = {Journal of Molecular Liquids},
  
   publisher = {Elsevier B.V.},
   volume = {300},
  
   pages = {112309},
   year = {2020},
   keywords = {Adsorption,Aluminum corrosion,Conformational analysis,DFT,Molecular dynamics simulations,Pyrazinamide derivatives},
  
   doi = {10.1016/j.molliq.2019.112309},
  
}
Yipeng An, Yusheng Hou, Shijing Gong, Ruqian Wu, Chuanxi Zhao, Tianxing Wang, Zhaoyong Jiao, Heyan Wang & Wuming Liu, Evaluating the exfoliation of two-dimensional materials with a Green's function surface model, Physical Review B, Vol. 101(7), pp. 075416 (2020)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.101.075416   
Abstract: Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. Our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.
BibTeX:
@article{An2020,
   title = {Evaluating the exfoliation of two-dimensional materials with a Green's function surface model},
   author = {An, Yipeng and Hou, Yusheng and Gong, Shijing and Wu, Ruqian and Zhao, Chuanxi and Wang, Tianxing and Jiao, Zhaoyong and Wang, Heyan and Liu, Wuming},
  
   journal = {Physical Review B},
  
   publisher = {American Physical Society},
   volume = {101},
   number = {7},
   pages = {075416},
   year = {2020},
  
  
   doi = {10.1103/PhysRevB.101.075416},
  
}
Michael Andrä, Carsten Funck, Nicolas Raab, Marc André Rose, Mykhailo Vorokhta, Filip Dvorˇák, Brˇetislav Šmíd, Vladimír Matolín, David N. Mueller, Regina Dittmann, Rainer Waser, Stephan Menzel & Felix Gunkel, Effect of Cationic Interface Defects on Band Alignment and Contact Resistance in Metal/Oxide Heterojunctions, Advanced Electronic Materials, Vol. 6(1), pp. 1900808 (2020)
Abstract    BibTeX    DOI: 10.1002/aelm.201900808    URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.201900808   
Abstract: Heterojunctions between high-work-function metals and metal oxides typically lead to Schottky-type transport barriers resulting from charge transfer between the neighboring materials. These yield versatile electronic functionality exploited for current rectification, memristive behavior, or photocatalysis. Height, width, and shape of the interfacial transport barrier are strongly affected by charge screening via ionic defects, which are often extremely difficult to probe. The ionic nature of a variable contact resistance in heterojunctions between Nb-doped SrTiO3 (Nb:SrTiO3) and platinum is explored. A control of cationic vacancy defects at the interface is achieved by different annealing procedures in oxidizing and reducing conditions before establishing Pt/Nb:SrTiO3 heterojunctions. Detailed analysis of electronic transport across the heterojunctions reveal significantly varied transport barriers resulting from the cationic defect structure at the interface. These findings are supported by conductive-tip atomic force microscopy and in situ photoemission spectroscopy showing diminished conductivity of the Nb:SrTiO3 surface and the formation of an insulating surface skin layer after oxygenation. At high doping level, oxygen stoichiometry cannot explain the observed behavior. The increased transport barrier height is therefore linked to strontium vacancy defects. The tailored cation disorder yields access to the ionic control of electronic transport in functional oxide heterojunctions.
BibTeX:
@article{Andra2020,
   title = {Effect of Cationic Interface Defects on Band Alignment and Contact Resistance in Metal/Oxide Heterojunctions},
   author = {Andrä, Michael and Funck, Carsten and Raab, Nicolas and Rose, Marc André and Vorokhta, Mykhailo and Dvorˇák, Filip and Šmíd, Brˇetislav and Matolín, Vladimír and Mueller, David N. and Dittmann, Regina and Waser, Rainer and Menzel, Stephan and Gunkel, Felix},
  
   journal = {Advanced Electronic Materials},
  
   publisher = {Blackwell Publishing Ltd},
   volume = {6},
   number = {1},
   pages = {1900808},
   year = {2020},
   keywords = {band engineering,defect formation,ionic charge screening,metal/metal-oxide heterojunctions,oxide interfaces},
  
   doi = {10.1002/aelm.201900808},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.201900808},
}
Ansh, Mayank Shrivastava, Jeevesh Kumar, Gaurav Sheoran, Harsha B. Variar, Ravikesh Mishra, Hemanjaneyulu Kuruva, Adil Meersha, Abhishek Mishra & Srinivasan Raghavan, Chalcogen-assisted enhanced atomic orbital interaction at TMD-metal interface and sulfur passivation for overall performance boost of 2-D TMD FETs, IEEE Transactions on Electron Devices, Vol. 67(2), pp. 717--724 (2020)
Abstract    BibTeX    DOI: 10.1109/TED.2019.2958338   
Abstract: Metal-semiconductor interface is a bottleneck for the efficient transport of charge carriers through transition metal dichalcogenide (TMD)-based FETs. Injection of charge carriers across such interfaces is mostly limited by the Schottky barrier at the contacts that must be reduced to achieve highly efficient contacts for carrier injection into the channel. Here, we introduce a universal approach involving dry chemistry to enhance atomic orbital interaction among various TMDs (MoS2, WS2, MoSe2, and WSe2) and metal contacts. Quantum chemistry among TMDs, chalcogens, and metals has been explored using detailed atomistic (DFT and NEGF) simulations, which is then verified using Raman, PL, and XPS investigations. Atomistic investigations revealed lower contact resistance due to the enhanced orbital interaction and unique physics of charge sharing between constituent atoms in TMDs with the introduced chalcogen atoms that are subsequently validated through experiments. In addition to contact engineering, which resulted in contact resistance (extracted via the Y-function method as low as 119 and 59 Ω μm in MoS2 and WS2, respectively), a novel approach to cure/passivate the dangling bonds present at the 2-D TMD channel surface has been demonstrated. While the contact engineering improved the ON-state performance (ION, gm, μ, and RON) of the 2-D TMD FETs by orders of magnitude, chalcogen-based channel passivation was found to improve gate control (IOFF, SS, and VTH) significantly. This resulted in an overall performance boost. The engineered TMD FETs were shown to have performance on par with the best reported until now.
BibTeX:
@article{Ansh2020,
   title = {Chalcogen-assisted enhanced atomic orbital interaction at TMD-metal interface and sulfur passivation for overall performance boost of 2-D TMD FETs},
   author = {Ansh and Shrivastava, Mayank and Kumar, Jeevesh and Sheoran, Gaurav and Variar, Harsha B. and Mishra, Ravikesh and Kuruva, Hemanjaneyulu and Meersha, Adil and Mishra, Abhishek and Raghavan, Srinivasan},
  
   journal = {IEEE Transactions on Electron Devices},
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
   volume = {67},
   number = {2},
   pages = {717--724},
   year = {2020},
   keywords = {Atomic orbital interaction,MoS2,MoSe2,WS2,WSe2,transition metal dichalcogenides (TMDs)},
  
   doi = {10.1109/TED.2019.2958338},
  
}
Anu, Anurag Srivastava & Mohd. Shahid Khan, DFT Analysis of Vanadium Tris(Dithiolene)-Based Double-Gated Single-Electron Transistor, Journal of Electronic Materials, pp. 1--9 (2020)
Abstract    BibTeX    DOI: 10.1007/s11664-020-08132-8   
Abstract: A double-gated single-electron transistor (SET) based on metal–organic complex vanadium tris(dithiolene) has been modelled and investigated for the operation and electrostatics analysis. Density functional theory and non-equilibrium Green's function method have been opted for first-principle calculations. For the enhancement of the electrostatic control in the SET operation, an addition of a second gate to the basic configuration of SET has been implemented. The results of the energy calculations have shown the expected enhanced electrostatic control in the SET operation with the incorporation of the second gate. The total energies are used to calculate ionisation energy, affinity energy and addition energies, and have shown reduced values for the double-gated SET. Total energies are also used to plot charge stability diagrams and energy surface plots for different gate voltages, which depict the improved conduction process. Because of its sensitivity towards the molecule's individual charge states, the resultant double-gated SET can be used as a charge sensor.
BibTeX:
@article{Anu2020,
   title = {DFT Analysis of Vanadium Tris(Dithiolene)-Based Double-Gated Single-Electron Transistor},
   author = {Anu and Srivastava, Anurag and Khan, Mohd. Shahid},
  
   journal = {Journal of Electronic Materials},
  
   publisher = {Springer Science and Business Media LLC},
  
  
   pages = {1--9},
   year = {2020},
   keywords = {Characterization and Evaluation of Materials,Electronics and Microelectronics,Instrumentation,Optical and Electronic Materials,Solid State Physics},
  
   doi = {10.1007/s11664-020-08132-8},
  
}
Chawki Awada, Goodfriend M. Whyte, Peter O. Offor, Favour G. Whyte, Mohammed Benali Kanoun, Souraya Goumri-Said, Adil Alshoaibi, Azubice B.C. Ekwealor, Malik Maaza & Fabian I. Ezema, Synthesis and studies of electro-deposited yttrium arsenic selenide nanofilms for opto-electronic applications, Nanomaterials, Vol. 10(8), pp. 1--15 (2020)
Abstract    BibTeX    DOI: 10.3390/nano10081557    URL: https://www.mdpi.com/2079-4991/10/8/1557   
Abstract: Nanocomposite films grown by incorporating varying concentrations of Yttrium, a d-block rare-earth ion, into the binary chalcogenide Arsenic selenide host matrix is here presented. Films were grown via the wet-chemical electro-deposition technique and characterized for structural, optical, surface morphology, and photoluminescence (PL) properties. The X-ray Diffraction (XRD) result of the host matrix (pristine film) showed films of monoclinic structure with an average grain size of 36.2 nm. The composite films, on the other hand, had both cubic YAs and tetragonal YSe structures with average size within 36.5–46.8 nm. The fairly homogeneous nano-sized films are shown by the Scanning Electron Microscopy (SEM) micrographs while the two phases of the composite films present in the XRD patterns were confirmed by the Raman shifts due to the cleavage of the As-Se host matrix and formation of new structural units. The refractive index peaked at 2.63 within 350–600 nm. The bandgap energy lies in the range of 3.84–3.95 eV with a slight decrease with increasing Y addition; while the PL spectra depict emission bands across the Vis-NIR spectral regions. Theoretically, the density functional theory (DFT) simulations provided insight into the changes induced in the structure, bonding, and electronic properties. Besides reducing the bandgap of the As2Se3, the yttrium addition has induced a lone pair p-states of Se contributing nearby to Fermi energy level. The optical constants, and structural and electronic features of the films obtained present suitable features of film for IR applications as well as in optoelectronics.
BibTeX:
@article{Awada2020,
   title = {Synthesis and studies of electro-deposited yttrium arsenic selenide nanofilms for opto-electronic applications},
   author = {Awada, Chawki and Whyte, Goodfriend M. and Offor, Peter O. and Whyte, Favour G. and Kanoun, Mohammed Benali and Goumri-Said, Souraya and Alshoaibi, Adil and Ekwealor, Azubice B.C. and Maaza, Malik and Ezema, Fabian I.},
  
   journal = {Nanomaterials},
  
   publisher = {MDPI AG},
   volume = {10},
   number = {8},
   pages = {1--15},
   year = {2020},
   keywords = {Binary chalcogenide,Density functional theory,Electro-deposition,Nanocomposite,Rare-earth ion},
  
   doi = {10.3390/nano10081557},
   url = {https://www.mdpi.com/2079-4991/10/8/1557},
}
Hongcun Bai, Hongfeng Gao, Yujia Ma, Qiang Wang & Yuhua Wu, First-principle crystal orbital insights to the unusual increase of carrier mobility in zigzag carbon nanotubes induced by Stone–Wales defects, Diamond and Related Materials, Vol. 109 pp. 108013 (2020)
Abstract    BibTeX    DOI: 10.1016/j.diamond.2020.108013   
Abstract: Charge carrier mobility is a central transport property in nanoscale electronics. Due to the high carrier mobility, carbon nanotubes (CNTs) are good candidates for next-generation electronics. The preparation methods of CNTs have been greatly improved; however various kinds of defects always exist. It is commonly supposed that defect that exists unavoidably in the obtained nanomaterials, would block the movement of charge carriers, leading to a decreased mobility. However, theoretical predictions based on the first-principle calculations in this work reveal that the carrier mobilities of zigzag CNTs with Stone–Wales defects can be unexpectedly higher than those of pristine tubes. This interesting result is understood and explained with the aid of crystal orbital analysis. It is found that the unusual increase in carrier mobility of defective (11, 0) tube can be ascribed to the decreased deformation potential constants determined by the weaker acoustic scattering of the carriers. Besides, the size effects of CNTs on the carrier mobility induced by SW defects are also studied in this work. The mobility of CNTs induced by SW defects exhibit a 3-fold periodic pattern for zigzag CNT (n, 0) with n = 9–17.
BibTeX:
@article{Bai2020,
   title = {First-principle crystal orbital insights to the unusual increase of carrier mobility in zigzag carbon nanotubes induced by Stone–Wales defects},
   author = {Bai, Hongcun and Gao, Hongfeng and Ma, Yujia and Wang, Qiang and Wu, Yuhua},
  
   journal = {Diamond and Related Materials},
  
   publisher = {Elsevier Ltd},
   volume = {109},
  
   pages = {108013},
   year = {2020},
   keywords = {Carbon nanotubes,Carrier transport,Crystal orbital,Mobility,Stone–Wales defects},
  
   doi = {10.1016/j.diamond.2020.108013},
  
}
Dominik Bauer & Mathieu Luisier, Influence of disorder and surface roughness on the electrical and thermal properties of lithiated silicon nanowires, Journal of Applied Physics, Vol. 127(13), pp. 135101 (2020)
Abstract    BibTeX    DOI: 10.1063/5.0002980    URL: http://aip.scitation.org/doi/10.1063/5.0002980   
Abstract: We use density functional theory and reactive-force-field methods to investigate the electrical and thermal transport properties of long disordered lithiated silicon nanowires. The latter could build the core of future lithium ion batteries with enhanced storage capacity. Due to the amorphous nature of these nanowires, disorder and surface roughness effects inevitably arise, affecting the lithiation process. It is found that the electrical conductivity of the nanowires steadily increases as a function of the lithium concentration, despite the presence of disorder, while the thermal conductivity follows the opposite trend and decreases significantly with reduced heat evacuation capabilities as a consequence. This behavior can be attributed to the influence of Li ions, which on one hand tend to metallize Si nanowires and thus enhance their electron mobility. On the other hand, the random distribution of Li atoms perturbs the phonon propagation through the nanowire, explaining the decrease in thermal conductivity.
BibTeX:
@article{Bauer2020,
   title = {Influence of disorder and surface roughness on the electrical and thermal properties of lithiated silicon nanowires},
   author = {Bauer, Dominik and Luisier, Mathieu},
  
   journal = {Journal of Applied Physics},
  
   publisher = {American Institute of Physics Inc.},
   volume = {127},
   number = {13},
   pages = {135101},
   year = {2020},
  
  
   doi = {10.1063/5.0002980},
   url = {http://aip.scitation.org/doi/10.1063/5.0002980},
}
Amirhossein Bayani, M.R. Ashwin Kishore & Karin Larsson, The influence by substrate morphology on the Rashba band splitting in graphene, Results in Physics, Vol. 17 pp. 103065 (2020)
Abstract    BibTeX    DOI: 10.1016/j.rinp.2020.103065   
Abstract: The influence of substrate morphology on the Rashba band splitting at the Dirac point of graphene, has been theoretically investigated. More specifically, the possibility for this splitting to be caused by spin–orbit coupling (with the heavy metal substrate) was of a special interest to study. The model system consisted of a 4H-SiC (0 0 0 1)/graphene interface, with an intercalated metal layer (Ag and Au, respectively). These intercalating metal layers were built with two different types of morphologies; either flat or buckled (with different buckling positions). The results show that depending on the position of the buckled metal atom, the size of the bandgap and band splitting (at the Dirac point of graphene) will either increase (or decrease). Moreover, the enlargement of the buckling size was also shown to affect the electronic properties of graphene (i.e., by increasing the bandgap). The sizes of the bandgaps and band splitting for the different intercalating metals (Ag and Au), were also found to be different. Spin-projected band structures was also implemented in the present study, with the purpose to show the spin-texture of graphene. It was thereby shown that the spins pined to the x and y spin components for most of the cases.
BibTeX:
@article{Bayani2020,
   title = {The influence by substrate morphology on the Rashba band splitting in graphene},
   author = {Bayani, Amirhossein and Ashwin Kishore, M. R. and Larsson, Karin},
  
   journal = {Results in Physics},
  
   publisher = {Elsevier B.V.},
   volume = {17},
  
   pages = {103065},
   year = {2020},
   keywords = {BSSE,DFT,Graphene,Hybridization,Rashba effect,Spin components,Spin–orbit coupling,Substrate morphology},
  
   doi = {10.1016/j.rinp.2020.103065},
  
}
Amirhossein Bayani & Karin Larsson, The morphology of an intercalated Au layer with its effect on the Dirac point of graphene, Scientific Reports, Vol. 10(1), pp. 1--9 (2020)
Abstract    BibTeX    DOI: 10.1038/s41598-020-57982-z   
Abstract: This is a theoretical investigation where Density Functional Theory (DFT) has been used in studying the phenomenon of Au intercalation within the 4H-SiC/graphene interface. The electronic structure of some carefully chosen morphologies of the Au layer has then been of special interest to study. One of these specific Au morphologies is of a more hypothetical nature, whilst the others are, from an experimental point of view, realistic ones. The latter ones were also found to be energetically stable. Band structure calculations showed that intercalated Au layers with morphologies different from a planar Au layer will induce a band gap at the Dirac point of graphene (with up to 174 meV for the morphologies studied in the present work). It should here be mentioned that this bandgap size is four times larger than the energy of thermal motion at room temperature (26 meV). These findings reveal that a wide bandgap at the Dirac point of graphene comes from an inhomogeneous staggered potential on the Au layer, which non-uniformly breaks the sublattice symmetry. The presence of spin-orbit (SO) interactions have also been included in the present study, with the purpose to find out if SO will create a bandgap and/or band splitting of graphene.
BibTeX:
@article{Bayani2020a,
   title = {The morphology of an intercalated Au layer with its effect on the Dirac point of graphene},
   author = {Bayani, Amirhossein and Larsson, Karin},
  
   journal = {Scientific Reports},
  
   publisher = {Nature Research},
   volume = {10},
   number = {1},
   pages = {1--9},
   year = {2020},
   keywords = {Atomistic models,Electronic and spintronic devices,Graphene,Physical chemistry,Theoretical chemistry},
  
   doi = {10.1038/s41598-020-57982-z},
  
}
Amirhossein Bayani & Karin Larsson, Intercalation of Au Atoms into SiC(0001)/Buffer Interfaces-A First-Principles Density Functional Theory Study, ACS Omega, Vol. 5(24), pp. 14842--14846 (2020)
Abstract    BibTeX    DOI: 10.1021/acsomega.0c01985    URL: https://dx.doi.org/10.1021/acsomega.0c01985   
Abstract: The process of Au intercalation into a SiC/buffer interface has been theoretically investigated here by using density functional theory (DFT) and the nudged elastic band (NEB) method. Energy barriers were at first calculated (using NEB) for the transfer of an Au atom through a free-standing graphene sheet. The graphene sheet was either of a nondefect character or with a defect in the form of an enlarged hexagonal carbon ring. Defects in the form of single and double vacancies were also considered. Besides giving a qualitative prediction of the relative energy barriers for the corresponding SiC/buffer interfaces, some of the graphene calculations also proved evidence of energy minima close to the graphene sheet. The most stable Au positions within the SiC/buffer interface were, therefore, calculated by performing geometry optimization with Au in the vicinity of the buffer layer. Based on these NEB and DFT calculations, two factors were observed to have a great influence on the Au intercalation process: (i) energy barrier and (ii) preferential bonding of Au to the radical C atoms at the edges of the vacancies. The energy barriers were considerably smaller in the presence of vacancies. However, the Au atoms preferred to bind to the edge atoms of these vacancies when approaching the buffer layer. It can thereby be concluded that the Au intercalation will only occur for a nondefect buffer layer when using high temperature and/or by using high-energy impacts by Au atoms. For this type of Au intercalation, the buffer layer will become completely detached from the SiC surface, forming a single layer of graphene with an intact Dirac point.
BibTeX:
@article{Bayani2020b,
   title = {Intercalation of Au Atoms into SiC(0001)/Buffer Interfaces-A First-Principles Density Functional Theory Study},
   author = {Bayani, Amirhossein and Larsson, Karin},
  
   journal = {ACS Omega},
  
   publisher = {American Chemical Society},
   volume = {5},
   number = {24},
   pages = {14842--14846},
   year = {2020},
  
  
   doi = {10.1021/acsomega.0c01985},
   url = {https://dx.doi.org/10.1021/acsomega.0c01985},
}
Golibjon R. Berdiyorov & Hicham Hamoudi, Doping-Enhanced Current Rectification in Carbon Nanotube-Metal Junctions for Rectenna Applications, ACS Omega, Vol. 5(1), pp. 189--196 (2020)
Abstract    BibTeX    DOI: 10.1021/acsomega.9b02352   
Abstract: Using density functional theory in combination with Green's functional formalism, we study the effect of chemical doping on the electronic transport properties of carbon nanotube (CNT)-metal junctions. Both surface doping (i.e., surface fluorination) and substitutional doping with different dopant atoms (e.g., B, N, and P) are considered. Profound current rectification is obtained for the fluorinated samples, whereas substitutional doping results in only small asymmetry in the current-voltage characteristics of the system despite the smallest differential resistance. The current rectification originates from voltage-dependent charge localization in the system as revealed in our transmission spectrum analysis. We also study the effect of CNT morphology (i.e., tip opining, radius, length, chirality, and multiple walls) on the electronic transport properties of the CNT-metal junction. CNT-insulator-metal junctions are also investigated as a reference to our doped systems. The results show the possibility of creating fluorinated CNT-based diodes for practical nanoelectronic applications, such as rectenna solar cells.
BibTeX:
@article{Berdiyorov2020,
   title = {Doping-Enhanced Current Rectification in Carbon Nanotube-Metal Junctions for Rectenna Applications},
   author = {Berdiyorov, Golibjon R. and Hamoudi, Hicham},
  
   journal = {ACS Omega},
  
   publisher = {American Chemical Society},
   volume = {5},
   number = {1},
   pages = {189--196},
   year = {2020},
  
  
   doi = {10.1021/acsomega.9b02352},
  
}
G.R. Berdiyorov, G. Eshonqulov & H. Hamoudi, Electronic transport of CNT-encapsulated carbyne, Computational Materials Science, Vol. 183 pp. 109809 (2020)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.109809   
Abstract: Using density functional theory in combination with Green's functional formalism we study the effect of CNT-encapsulation on the electronic transport properties of 1D carbon allotrope – carbyne. Structural changes are obtained in carbyne for smaller size of CNT, resulting in strong reduction of the electronic transport. The current in this hybrid system increases with increasing the size of the CNT due to reduced electrostatic potential variations and it becomes larger than the sum of the currents obtained for pristine carbyne and CNT. With further increasing the CNT size, the current in the system decreases and saturates to the sum of the currents obtained for the isolated samples. The obtained results are independent of the encapsulation method (i.e., full or partial encapsulation) and the CNT type (armchair and zig-zag). These findings can be of practical importance for deployment of such hybrid systems in nanotechnology development.
BibTeX:
@article{Berdiyorov2020a,
   title = {Electronic transport of CNT-encapsulated carbyne},
   author = {Berdiyorov, G. R. and Eshonqulov, G. and Hamoudi, H.},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {183},
  
   pages = {109809},
   year = {2020},
   keywords = {Carbon nanotube,Carbyne,Electronic transport},
  
   doi = {10.1016/j.commatsci.2020.109809},
  
}
G.R. Berdiyorov & H. Hamoudi, Electronic transport through CNT-fluorographene-Au junction: First-principles study, EPL, Vol. 131(1), pp. 17001 (2020)
Abstract    BibTeX    DOI: 10.1209/0295-5075/131/17001    URL: https://iopscience.iop.org/article/10.1209/0295-5075/131/17001 https://iopscience.iop.org/article/10.1209/0295-5075/131/17001/meta   
Abstract: Quantum transport through CNT-fluorographene-Ag junction is studied using density functional theory in combination with the Landauer-Büttiker formalism. Rectifying behavior is obtained for both single and bilayer fluorographene with rectification ratio exceeding 4. The asymmetric conductance originates from bias-dependent charge localization in the system as was revealed in transmission eigenstates analysis. These findings can be useful in developing metal-insulator-metal junctions for high-frequency applications.
BibTeX:
@article{Berdiyorov2020b,
   title = {Electronic transport through CNT-fluorographene-Au junction: First-principles study},
   author = {Berdiyorov, G. R. and Hamoudi, H.},
  
   journal = {EPL},
  
   publisher = {Institute of Physics Publishing},
   volume = {131},
   number = {1},
   pages = {17001},
   year = {2020},
  
  
   doi = {10.1209/0295-5075/131/17001},
   url = {https://iopscience.iop.org/article/10.1209/0295-5075/131/17001 https://iopscience.iop.org/article/10.1209/0295-5075/131/17001/meta},
}
Vishal Bhardwaj, Satyendra Prakash Pal, N.V. Rama Rao & Ratnamala Chatterjee, Structural and magnetic properties of [1 1 0] oriented Co5Zr hard magnetic thin films, Materials Letters, Vol. 260 pp. 126869 (2020)
Abstract    BibTeX    DOI: 10.1016/j.matlet.2019.126869   
Abstract: This letter reports the growth of metastable phase Co5Zr (CZ5) in thin film form using rf-magnetron sputtering without adding a stabilizing element. Thin films show [1 1 0] oriented growth on MgO (1 0 0) single-crystal substrates. X ray diffraction studies along with complementary rocking curve analysis and HRTEM imaging confirm the [1 1 0] oriented growth of films. Evolution of hard magnetic phase is clearly observed in the magnetic force microscopy images for thin film grown at 600 °C with ˜1 μm average domain size. Same sample shows optimum magnetic properties with coercivity (Hc) ˜647Oe, measured for field parallel to [1 1 0]. The M-H loops indicate [1 1 0] as easy axis and [0 0 1] as hard axis with anisotropy energy density (ku) ˜7.8 × 105 erg/cm3 and anisotropic field (HA) ˜3.7 kOe.
BibTeX:
@article{Bhardwaj2020,
   title = {Structural and magnetic properties of [1 1 0] oriented Co5Zr hard magnetic thin films},
   author = {Bhardwaj, Vishal and Prakash Pal, Satyendra and Rama Rao, N. V. and Chatterjee, Ratnamala},
  
   journal = {Materials Letters},
  
   publisher = {Elsevier B.V.},
   volume = {260},
  
   pages = {126869},
   year = {2020},
   keywords = {Magnetic materials,Metals and alloys,Thin films},
  
   doi = {10.1016/j.matlet.2019.126869},
  
}
Rinki Bhowmick, Darakhshan Noor, Basundhara Shaw & Sabyasachi Sen, Sulphur Ended Zigzag Boron Carbide Nanoribbon: A Potential Spin Rectifier, SSRN Electronic Journal, (2020)
BibTeX    DOI: 10.2139/ssrn.3517082   
BibTeX:
@article{Bhowmick2020,
   title = {Sulphur Ended Zigzag Boron Carbide Nanoribbon: A Potential Spin Rectifier},
   author = {Bhowmick, Rinki and Noor, Darakhshan and Shaw, Basundhara and Sen, Sabyasachi},
  
   journal = {SSRN Electronic Journal},
  
   publisher = {Elsevier BV},
  
  
  
   year = {2020},
   keywords = {MPSH,Spin Rectification,Spintronics Device},
  
   doi = {10.2139/ssrn.3517082},
  
}
Rinki Bhowmick, Vishal Kashyap, Yachna Raj & Sabyasachi Sen, Two Dimensional Nanosheet of Graphitic Carbon Nitride and Graphene: An Efficient Spin Filter With Robust Negative Differential Resistance Action, SSRN Electronic Journal, (2020)
BibTeX    DOI: 10.2139/ssrn.3526726   
BibTeX:
@article{Bhowmick2020a,
   title = {Two Dimensional Nanosheet of Graphitic Carbon Nitride and Graphene: An Efficient Spin Filter With Robust Negative Differential Resistance Action},
   author = {Bhowmick, Rinki and Kashyap, Vishal and Raj, Yachna and Sen, Sabyasachi},
  
   journal = {SSRN Electronic Journal},
  
   publisher = {Elsevier BV},
  
  
  
   year = {2020},
   keywords = {BDSIC,Negative differential resistance,Spintronics},
  
   doi = {10.2139/ssrn.3526726},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation, Structural Chemistry, Vol. 31(2), pp. 709--717 (2020)
Abstract    BibTeX    DOI: 10.1007/s11224-019-01456-0   
Abstract: We investigated the capability of graphdiyne nanoribbon (GdNR) to detect the existence of explosive vapors like hexogen or cyclonite, hexamethylene triperoxide diamine (HMTD), and 2,4,6-trinitrotoluene (TNT) using ATK-VNL package. In order to determine the sensing response of GdNR towards these explosive vapors, the geometric firmness of the material is first verified with the assistance of cohesive energy. Then, electronic characteristics like the projected density of states (PDOS) spectrum, band structure, and electron density are examined for both isolated and explosive vapor adsorbed GdNR. Further, adsorption attributes like average energy gap variation, enthalpy adsorption, adsorption energy, and Bader charge transfer are explored for explosive vapor adsorbed GdNR. Moreover, there is a need for rapid detection of explosive vapors using solid-state chemical sensors. The scrutinization of these attributes affirms the employment of GdNR as a chief material in a chemical nanosensor to perceive the availability of the mentioned explosive vapors.
BibTeX:
@article{Bhuvaneswari2020,
   title = {Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Structural Chemistry},
  
   publisher = {Springer},
   volume = {31},
   number = {2},
   pages = {709--717},
   year = {2020},
   keywords = {Charge transfer,Energy gap,Explosive vapors,Graphdiyne,Nanoribbon},
  
   doi = {10.1007/s11224-019-01456-0},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception, Journal of Inorganic and Organometallic Polymers and Materials, pp. 1--13 (2020)
Abstract    BibTeX    DOI: 10.1007/s10904-020-01488-8   
Abstract: Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report.
BibTeX:
@article{Bhuvaneswari2020a,
   title = {Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Journal of Inorganic and Organometallic Polymers and Materials},
  
   publisher = {Springer},
  
  
   pages = {1--13},
   year = {2020},
   keywords = {Band structure,Electron density,Energy gap,Halomethane,Silicane},
  
   doi = {10.1007/s10904-020-01488-8},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Interaction studies of aniline on pristine and Al-doped ε-Arsenene nanosheets – A first-principles insight, Chemical Physics Letters, Vol. 752 pp. 137588 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.137588    URL: https://linkinghub.elsevier.com/retrieve/pii/S0009261420305030   
Abstract: The ε-form of Arsenene Nanosheet (ε-AsNs) is exercised as a chief component in the present study. In addition, substitution doping of a group-IIIA element – Aluminium on ε-AsNs is performed. The electronic properties, namely, the energy band gap and electron difference density are evaluated for the isolated ε-AsNs and Al-doped ε-AsNs along with the aniline interacted chief component. Further, the interaction properties, namely, the Bader charge transfer, binding energy together with average energy gap deviation are also dealt with in the current report. The findings propound the utility of Al-doped ε-AsNs to sense the ubiquity of aniline vapor.
BibTeX:
@article{Bhuvaneswari2020b,
   title = {Interaction studies of aniline on pristine and Al-doped ε-Arsenene nanosheets – A first-principles insight},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {752},
  
   pages = {137588},
   year = {2020},
   keywords = {Aniline,Arsenene,Band gap,Electron density,Interaction},
  
   doi = {10.1016/j.cplett.2020.137588},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261420305030},
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring, Journal of Inorganic and Organometallic Polymers and Materials, Vol. 30(11), pp. 4329--4341 (2020)
Abstract    BibTeX    DOI: 10.1007/s10904-020-01633-3    URL: https://doi.org/10.1007/s10904-020-01633-3   
Abstract: Abstract: The volatile organic compound, nitrobenzene (NB) is made to interact with the primary material, Red-Tricycle-Arsenene (red-T-As) nanoring at four global minima sites (bridge, hollow, valley and ring-sites) by employing density functional theory method. The structural sturdiness of the primary material is evidenced with the cohesive conformation energy of – 3.462 eV/atom. Furthermore, the electronic fingerprints of the pristine and NB surface-assimilated red-T-As nanoring like the energy-gap based Band-Structure and Projected Density of States (PDOS) spectrum along with electron difference density are reckoned. In addition, the adsorption features of NB on red-T-As nanoring, namely, the Bader charge transfer, binding energy, and average energy gap variation are determined. The ciphered attributes articulate the utility of red-tricycle-arsenene nanoring as an efficient chemi-resistor to detect nitrobenzene. Graphic Abstract: [Figure not available: see fulltext.].
BibTeX:
@article{Bhuvaneswari2020c,
   title = {DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Journal of Inorganic and Organometallic Polymers and Materials},
  
   publisher = {Springer},
   volume = {30},
   number = {11},
   pages = {4329--4341},
   year = {2020},
   keywords = {Arsenene,Binding energy,Energy gap,Nanoring,Nitrobenzene},
  
   doi = {10.1007/s10904-020-01633-3},
   url = {https://doi.org/10.1007/s10904-020-01633-3},
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Interaction properties of phenol and styrene from plastic fumes on β-Arsenene sheets: A first-principles study, Physica B: Condensed Matter, Vol. 597 pp. 412405 (2020)
Abstract    BibTeX    DOI: 10.1016/j.physb.2020.412405   
Abstract: The recognizing efficiency of β-Arsenene nanosheet (β-AsNS) towards the plastic fumes, such as phenol and styrene is assessed by adopting the DFT (Density Functional Theory) procedure. The cohesive formation energy of the commanding material, β-AsNS is assessed to be −1.538 eV per atom, which verifies the configurational durability of the base component. The electronic fingerprints of the isolated β-AsNS and carcinogenic toxicants' (phenol and styrene) adsorbed β-AsNS like the electron difference density and energy band gap are ciphered. Furthermore, the interaction properties of the toxicants adsorbed β-AsNS, namely the Bader charge transfer, binding energy, and average energy gap variation are evaluated to ascertain the chemi-detecting capacity of β-AsNS towards the plastic fumes, phenol, and styrene.
BibTeX:
@article{Bhuvaneswari2020d,
   title = {Interaction properties of phenol and styrene from plastic fumes on β-Arsenene sheets: A first-principles study},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {Elsevier B.V.},
   volume = {597},
  
   pages = {412405},
   year = {2020},
   keywords = {Arsenene,Nanosheet,Phenol,Plastic fumes,Styrene,Toxicants},
  
   doi = {10.1016/j.physb.2020.412405},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – A first-principles insight, Applied Surface Science, Vol. 534 pp. 147597 (2020)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147597   
Abstract: In the current inspection, the density functional theory method is adopted to scrutinize the sensing ability of the ζ-form of phosphorene nanoribbon (zeta-PNR) with respect to the chief vapors – diethyl sulfide (DES) and ethyl methyl sulfide (EMS), which are emitted from the sewage waste. First, the cohesive conformation energy of the zeta-PNR is determined to be −5.852 eV per atom, the negative measure ensures the stable nature of the configuration. Next, the electronic properties for the pristine zeta-PNR and the chief vapors adsorbed zeta-PNR namely, the electron difference density, Band structure, and Projected Density of States spectrum are explored. Moreover, the surface assimilation properties for DES and EMS interacted zeta-PNR (valley, top, and hollow-positions) like the surface adsorption energy, average band gap modulation, and Bader charge transfer are evaluated. The findings recommend the feasible employment of ζ-form of phosphorene nanoribbon as a potent sensor to detect DES and EMS from the environment.
BibTeX:
@article{Bhuvaneswari2020e,
   title = {Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – A first-principles insight},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {534},
  
   pages = {147597},
   year = {2020},
   keywords = {Charge transfer,Diethyl sulfide,Ethyl methyl sulfide,Nanoribbon,Phosphorene,Physisorption},
  
   doi = {10.1016/j.apsusc.2020.147597},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Novel green phosphorene sheets to detect tear gas molecules - A DFT insight, Journal of Molecular Graphics and Modelling, Vol. 100 pp. 107706 (2020)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2020.107706   
Abstract: The green phosphorene (GP) nanosheet, one of the allotropes of layered phosphorene is employed to detect the existence of tear gas molecules. The tear gas molecules such as 1-bromo-2-butanone, bromoacetone, and bromobenzyl cyanide are examined with the service of the ATK-VNL package by employing density functional theory (DFT) method. The geometrical stability of the chief component is affirmed with the support of formation energy and electronic fingerprints of GP nanosheet like electron density, band structure, and projected density of states (PDOS) spectrum are estimated. In this research work, using DFT technique, for the first time, surface adsorption characteristics of the target molecules on GP nanosheet are explored with the assistance of adsorption energy, average energy gap variation, and Bader charge transfer, which further suggest the deployment of GP in sensing the presence of tear gas molecules.
BibTeX:
@article{Bhuvaneswari2020f,
   title = {Novel green phosphorene sheets to detect tear gas molecules - A DFT insight},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
   publisher = {Elsevier Inc.},
   volume = {100},
  
   pages = {107706},
   year = {2020},
   keywords = {Band structure,Electron density,Green phosphorene,Nanosheet,Tear gas},
  
   doi = {10.1016/j.jmgm.2020.107706},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Physisorption of propane and butane vapors on novel Kagome antimonene sheets – A first-principles perception, Chemical Physics Letters, Vol. 754 pp. 137693 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.137693   
Abstract: The detecting ability of Kagome-antimonene nanosheet (Kagome-SbNS) with respect to the two hydrocarbons – Propane and Butane, which are a part of Liquefied Petroleum Gas (LPG) is inspected based on density functional theory. The geometrical durability of the prime material – Kagome-SbNS is ensured by estimating the cohesive conformation energy. The electronic characteristics of the isolated and hydrocarbon adsorbed Kagome-SbNS, namely, the energy band gap and electron difference density are gauged. In addition, the adsorption characteristics like binding energy, average energy gap variation, and Bader charge transfer are examined to propose the utility of Kagome-SbNS to detect the hydrocarbons, propane, and butane.
BibTeX:
@article{Bhuvaneswari2020g,
   title = {Physisorption of propane and butane vapors on novel Kagome antimonene sheets – A first-principles perception},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {754},
  
   pages = {137693},
   year = {2020},
   keywords = {Adsorption,Antimonene,Band gap,Butane,Propane},
  
   doi = {10.1016/j.cplett.2020.137693},
  
}
R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Sensing studies of DDT and Toxaphene molecules using chemi-resistive β-antimonene nanotubes based on first-principles insights, Chemical Physics Letters, Vol. 757 pp. 137895 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.137895   
Abstract: The density functional theory technique is used in inspecting the chemi-resistive detecting potential of a buckled configuration of antimonene nanotube (SbNT) towards the water pollutants – Dichlorodiphenyltrichloroethane (DDT) and Toxaphene. The sturdiness of novel SbNT is verified by computing the formation energy (−2.690 eV per atom). The water pollutants are adsorbed on the prime material at three distinct positions, following which the electronic properties of pure and water pollutants adsorbed prime material is estimated. Furthermore, the adsorption attributes of DDT and Toxaphene on SbNT are explored which recommend the potential of buckled antimonene nanotube as a sensor towards DDT and Toxaphene.
BibTeX:
@article{Bhuvaneswari2020h,
   title = {Sensing studies of DDT and Toxaphene molecules using chemi-resistive β-antimonene nanotubes based on first-principles insights},
   author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {757},
  
   pages = {137895},
   year = {2020},
   keywords = {Antimonene,Charge transfer,DDT,Nanotube,Toxaphene},
  
   doi = {10.1016/j.cplett.2020.137895},
  
}
Baoan Bian, Jingjuan Yang & Jinlei Wei, Width dependent rectifying behavior in Schottky heterojunction based on black phosphorene, Materials Chemistry and Physics, Vol. 239 pp. 122048 (2020)
Abstract    BibTeX    DOI: 10.1016/j.matchemphys.2019.122048   
Abstract: Lateral Schottky heterojunctions are designed by metallic black phosphorene with S modified edge and semiconducting black phosphorene with H modified edge. The first principles calculations show asymmetrical current–voltage characteristics for designed devices exhibiting a rectifying behavior. The reduced rectifying ratios are found at the bias from 0.5 V to 1.3 V with the increase of width of black phosphorene nanoribbon. We discuss the width dependent electronic transport through the transmission spectra, density of states and transmission eigenstates. The varied coupling between molecule and electrodes accounts for changed current. It is concluded that the width of black phosphorene nanoribbon influences the electronic transport, and the increased width of black phosphorene nanoribbon reduces the rectifying ratio in black phosphorene based lateral Schottky heterojunction.
BibTeX:
@article{Bian2020,
   title = {Width dependent rectifying behavior in Schottky heterojunction based on black phosphorene},
   author = {Bian, Baoan and Yang, Jingjuan and Wei, Jinlei},
  
   journal = {Materials Chemistry and Physics},
  
   publisher = {Elsevier Ltd},
   volume = {239},
  
   pages = {122048},
   year = {2020},
   keywords = {Black phosphorene,Electronic transport,Rectifying behavior,Schottky heterojunction},
  
   doi = {10.1016/j.matchemphys.2019.122048},
  
}
Robert Bogdanowicz, Anna Dettlaff, Franciszek Skiba, Konrad Trzcinski, Mariusz Szkoda, Michal Sobaszek, Mateusz Ficek, Bartlomiej Dec, Lukasz MacEwicz, Konrad Wyrȩbski, Grzegorz Pasciak, Dongsheng Geng, Arkadiusz Ignaczak & Jacek Ryl, Enhanced Charge Storage Mechanism and Long-Term Cycling Stability in Diamondized Titania Nanocomposite Supercapacitors Operating in Aqueous Electrolytes, Journal of Physical Chemistry C, Vol. 124(29), pp. 15698--15712 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.0c02792    URL: https://dx.doi.org/10.1021/acs.jpcc.0c02792   
Abstract: The long cycle life stability and high energy density are limiting broader feasible applications of supercapacitors (SCs). The novel diamondized titania nanocomposite SCs deliver high power and energy densities along with high capacitance retention rates. SC electrodes were fabricated utilizing a combination of Ti anodization followed by chemical vapor deposition resulting in the simultaneous growth of the complex boron-doped diamond (BDD)/TiC interface. The first-principles simulations along with extended molecular investigations conducted by bright-field transmission electron microscopy and high resolution-scanning electron microscopy revealed that capacitive phenomena are delivered by nanoporous, multifaceted, and substoichiometric TiC, forming clusters at the lateral surfaces of titania nanotubes. Next, TiC mechanical stability and effective charge transfer electrode-electrolyte are efficiently provided by the highly conductive, although discontinuous BDD overlayer. The assembled two-electrode SC devices exhibited capacitances of 15 mF cm-2, which were stable at 0.1 V s-1 scan rate in various neutral aqueous electrolytes. The composite TiO2 nanotube arrays-BDD SCs showed outstanding long-term cycling stability with a capacitance retention of 93% after 100,000 chronopotentiometry cycles verified by postaging cyclic voltammetry tests. In parallel, the energy and power density calculated at a current density of 3 A g-1 achieved levels as high as 14.74 W h kg-1 and 24.68 kW kg-1, revealing the superior performance of the assembled devices compared to recently reported SCs.
BibTeX:
@article{Bogdanowicz2020,
   title = {Enhanced Charge Storage Mechanism and Long-Term Cycling Stability in Diamondized Titania Nanocomposite Supercapacitors Operating in Aqueous Electrolytes},
   author = {Bogdanowicz, Robert and Dettlaff, Anna and Skiba, Franciszek and Trzcinski, Konrad and Szkoda, Mariusz and Sobaszek, Michal and Ficek, Mateusz and Dec, Bartlomiej and MacEwicz, Lukasz and Wyrȩbski, Konrad and Pasciak, Grzegorz and Geng, Dongsheng and Ignaczak, Arkadiusz and Ryl, Jacek},
  
   journal = {Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {124},
   number = {29},
   pages = {15698--15712},
   year = {2020},
  
  
   doi = {10.1021/acs.jpcc.0c02792},
   url = {https://dx.doi.org/10.1021/acs.jpcc.0c02792},
}
Merlys Borges-Martı́nez, Nicolás Montenegro-Pohlhammer, Yoh Yamamoto, Tunna Baruah & Gloria Cárdenas-Jirón, Zn(II)-Porphyrin–Squaraine Dyads as Potential Components for Dye-Sensitized Solar Cells: A Quantum Chemical Study of Optical and Charge Transport Properties, The Journal of Physical Chemistry C, Vol. 124(24), pp. 12968--12981 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.0c02865    URL: https://pubs.acs.org/doi/10.1021/acs.jpcc.0c02865   
Abstract: In the present work, we theoretically investigate the push–pull effect in new dyads of chromophores formed by substituted Zn(II) porphyrin (P) and squaraine (SQ) that could be potential components of dye-sensitized solar cells (DSSCs). The effect of electron-donating moieties (amine, methoxy, and methyl) bound to porphyrin in meso-position C20 on the optical and charge transport properties of nine dyads (D1–D9) was studied, as well as the formation reaction of these. After a calibration procedure with 13 density functionals, the electronic spectra of the dyads were computed (TPSSh/def2-TZVP) with time-dependent density functional theory (TD-DFT). Dyads with amines (D5–D9) show a push effect denoted by the red-shifting of the Q-bands (up to 727 nm), while dyads with methyl or methoxy substituents (D1–D4) show no significative changes. Charge transfer bands computed with both TD-DFT and perturbative ΔSCF approaches preferably show a P → SQ transition, which indicates that porphyrin is a better electron-donating moiety (push effect), while squaraine is a better electron-withdrawing moiety (pull effect). Charge transport properties of the dyads calculated with the Keldysh nonequilibrium Green's function (NEGF) formalism show a similar trend, with the current shifting P → SQ more favorably for dyads with amine groups. The latter would be more convenient for DSSCs.
BibTeX:
@article{Borges-Martnez2020,
   title = {Zn(II)-Porphyrin–Squaraine Dyads as Potential Components for Dye-Sensitized Solar Cells: A Quantum Chemical Study of Optical and Charge Transport Properties},
   author = {Borges-Martı́nez, Merlys and Montenegro-Pohlhammer, Nicolás and Yamamoto, Yoh and Baruah, Tunna and Cárdenas-Jirón, Gloria},
  
   journal = {The Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {124},
   number = {24},
   pages = {12968--12981},
   year = {2020},
  
  
   doi = {10.1021/acs.jpcc.0c02865},
   url = {https://pubs.acs.org/doi/10.1021/acs.jpcc.0c02865},
}
Mihovil Bosnar, Vasile Caciuc, Nicolae Atodiresei, Ivor Lončarić & Stefan Blügel, Se intercalation between Pt Se 2 and the Pt surface during synthesis of Pt Se 2 by direct selenization of Pt(111), Physical Review B, Vol. 102(11), pp. 115427 (2020)
BibTeX    DOI: 10.1103/physrevb.102.115427    URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.115427   
BibTeX:
@article{Bosnar2020,
   title = {Se intercalation between Pt Se 2 and the Pt surface during synthesis of Pt Se 2 by direct selenization of Pt(111)},
   author = {Bosnar, Mihovil and Caciuc, Vasile and Atodiresei, Nicolae and Lončarić, Ivor and Blügel, Stefan},
  
   journal = {Physical Review B},
  
   publisher = {American Physical Society (APS)},
   volume = {102},
   number = {11},
   pages = {115427},
   year = {2020},
  
  
   doi = {10.1103/physrevb.102.115427},
   url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.115427},
}
Xiang Cai, Shuo Deng, Lijie Li & Ling Hao, A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures, Journal of Computational Electronics, pp. 1--7 (2020)
Abstract    BibTeX    DOI: 10.1007/s10825-020-01512-7    URL: http://link.springer.com/10.1007/s10825-020-01512-7   
Abstract: Gallium nitride (GaN) is a well-investigated material that is applied in many advanced power electronic and optoelectronic devices due to its wide bandgap. However, derivatives of its monolayer form, such as bilayer structures, have rarely been reported. We study herein the electronic and optical properties of GaN bilayer structures that are rotated in the plane at several optimized angles by using the density functional theory method. To maintain the structural stability and use a small cell size, the twisting angles of the GaN bilayer structures are optimized to be 27.8°, 38.2°, and 46.8° using the crystal matching theory. The band-structure analysis reveals that the bandgap is wider for the twisted structures compared with the nontwisted case. The simulation results provide the absorption coefficient, extinction coefficient, reflectivity, and refractive index at these angles. The spectra of all these optical properties match with the bandgap values. The simulated refractive index of the bilayer structures at all the twisting angles including 0° is smaller than that of bulk GaN, indicating a reduced scattering loss for optoelectronics applications. Considering the results of this analysis, the possible applications may include low-loss integrated electronic and optical devices and systems.
BibTeX:
@article{Cai2020,
   title = {A first-principles theoretical study of the electronic and optical properties of twisted bilayer GaN structures},
   author = {Cai, Xiang and Deng, Shuo and Li, Lijie and Hao, Ling},
  
   journal = {Journal of Computational Electronics},
  
   publisher = {Springer},
  
  
   pages = {1--7},
   year = {2020},
   keywords = {GaN bilayer,Optical properties,Twisting effect},
  
   doi = {10.1007/s10825-020-01512-7},
   url = {http://link.springer.com/10.1007/s10825-020-01512-7},
}
Serkan Caliskan, Structural, Electronic and Adsorption Characteristics of Transition Metal doped TM@C70 Endohedral Fullerenes, Journal of Cluster Science, pp. 1--8 (2020)
Abstract    BibTeX    DOI: 10.1007/s10876-020-01762-2   
Abstract: Structural, electronic and adsorption characteristics of TM@C70 (TM = V, Cr, Mn, Fe, Co, Ni) endohedral fullerenes are addressed by first principles calculations, through density functional theory. A thorough analysis is conducted to explore them employing formation mechanism, adsorption energy and frontier orbitals. The essential role of each TM atom on the C70 fullerene molecule is elucidated by means of stability, charge distribution, frontier orbitals, reactivity definers, energy and induced magnetic moment. It is found that TM@C70 complexes are stable molecules. The analysis on the charge population demonstrates that the direction of charge transfer is toward the C70 cage. HOMO–LUMO energy gap modified by the TM atom is correlated to hardness, softness, electronegativity and electrophilicity index. The catalytic activity and adsorption properties of TM@C70 structures are examined through 4-nitro thiophenol. They exhibit high chemical reactivity and favorable adsorption, indicating that the TM@C70 molecules are plausible in catalytic studies.
BibTeX:
@article{Caliskan2020,
   title = {Structural, Electronic and Adsorption Characteristics of Transition Metal doped TM@C70 Endohedral Fullerenes},
   author = {Caliskan, Serkan},
  
   journal = {Journal of Cluster Science},
  
   publisher = {Springer},
  
  
   pages = {1--8},
   year = {2020},
   keywords = {C70 fullerene,Endohedral fullerenes,First principles,Transition metal},
  
   doi = {10.1007/s10876-020-01762-2},
  
}
Filipe Camargo Dalmatti Alves Lima, Raphael da Silva Alvim & Caetano Rodrigues Miranda, Selective dissociation of benzoic acid on carbonate surfaces: A density functional theory perspective, Applied Surface Science, Vol. 529 pp. 147103 (2020)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.147103   
Abstract: The adsorption of benzoic acid (BA) and the consequent benzoate (B) formation are fundamental processes responsible for wettability alteration on carbonate surfaces in the carbonate-oil interface. However, mixed wettability due to the occurrence of both Ca2+ and Mg2+ ions leads to current not well-understood changes in chemical properties related to BA and B formation. Therefore, we investigated by Density-Functional Theory a dissociative adsorption mechanism through different parallel and perpendicular conformations of BA and B on the calcite and dolomite (101-4) surfaces. In particular, BA is stably adsorbed on both carbonate surfaces main due to charge distribution between the carboxyl group and the surface cations. Furthermore, we find that the hydroxyl group tends to be available on dolomite rather than on calcite, being experimentally supported as the source for the possible BA selective adsorption. The calculated dissociation energy barrier also shows that dolomite surface displays the ideal condition just for a possible kinetic dependence upon the presence of water molecules. Therefore, we concluded that the mixture of calcite and dolomite portions in the reservoir surface could indeed work together upon the B formation. Accordingly, our results provide fundamental insights for the dissociation of acid oil components on mixed carbonate surfaces.
BibTeX:
@article{CamargoDalmattiAlvesLima2020,
   title = {Selective dissociation of benzoic acid on carbonate surfaces: A density functional theory perspective},
   author = {Camargo Dalmatti Alves Lima, Filipe and da Silva Alvim, Raphael and Rodrigues Miranda, Caetano},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {529},
  
   pages = {147103},
   year = {2020},
   keywords = {Benzoate,Benzoic Acid,Carbonate Surfaces,DFT,Dissociative Adsorption},
  
   doi = {10.1016/j.apsusc.2020.147103},
  
}
Wei Cao, Mengqi Huang, Chao Hui Yeh, Kamyar Parto & Kaustav Banerjee, Impact of Transport Anisotropy on the Performance of van der Waals Materials-Based Electron Devices, IEEE Transactions on Electron Devices, Vol. 67(3), pp. 1310--1316 (2020)
Abstract    BibTeX    DOI: 10.1109/TED.2020.2970394   
Abstract: Layered van der Waals (vdW) semiconductors have emerged as preferred materials for building next-generation electronic devices, such as diodes and field-effect transistors (FETs), because of their capability of providing high mobility at the nanometer-scale thickness, as well as their flexibility and pristine interfaces. However, the inherent 'vdW gaps' in these materials lead to much larger cross-plane resistivity, with respect to in-plane resistivity, thereby forming intriguing transport anisotropy. In this article, using extensive numerical simulations, it is found that this anisotropy introduces anomalous current transport behavior in vdW-based electron devices in which the current conducts in both the in-plane and cross-plane directions, including stacked heterojunction diodes and thin-film transistors (TFTs). Our study reveals for the first time that transport anisotropy degrades the performance of these devices, especially when devices are scaled (textless 0.6 μm) and/or relatively thicker materials (textgreater4 nm) are used. Potential solutions to alleviate degradation are discussed as well.
BibTeX:
@article{Cao2020,
   title = {Impact of Transport Anisotropy on the Performance of van der Waals Materials-Based Electron Devices},
   author = {Cao, Wei and Huang, Mengqi and Yeh, Chao Hui and Parto, Kamyar and Banerjee, Kaustav},
  
   journal = {IEEE Transactions on Electron Devices},
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
   volume = {67},
   number = {3},
   pages = {1310--1316},
   year = {2020},
   keywords = {2-D materials,diode,display electronics,edge-contact,field-effect transistors (FETs),intercalation doping,mobility,thin-film transistors (TFTs),transport anisotropy,van der Waals (vdW) materials},
  
   doi = {10.1109/TED.2020.2970394},
  
}
Santhia Carmel, Sriram Subramanian, Ramesh Rathinam & Arkaprava Bhattacharyya, Twisted monolayer black phosphorus nanoribbbons: Tunable electronic and optical properties, Journal of Applied Physics, Vol. 127(9), pp. 094303 (2020)
Abstract    BibTeX    DOI: 10.1063/1.5138704    URL: http://aip.scitation.org/doi/10.1063/1.5138704   
Abstract: Using density functional theory with meta generalized gradient approximation functional, we investigate scalable electronic and optical properties in twisted hydrogen passivated monolayer black phosphorus nanoribbons (PNRs) by twisting around a specified axis while varying the twisting angle up to 5 °. We found that after twisting, the electronic tunability is significant for Armchair configuration of PNR (APNR). We have observed that the bandgap variation of H-passivated APNR upon twisting attains a maximum change of 132 meV per degree twist, and the twisted APNR bandgap is close to the bandgap of oxygen passivated non-twisted ones. Similarly, optical properties of APNR vary significantly upon twisting, which was confirmed by analyzing absorption spectra and optical bandgap. The extended spectral region in twisted APNR, which broadens from the mid-infra-red to the visible region, approaches the oxygenated effect. This tunability of electronic bandgaps and optical properties would ameliorate PNR based optoelectronic devices.
BibTeX:
@article{Carmel2020,
   title = {Twisted monolayer black phosphorus nanoribbbons: Tunable electronic and optical properties},
   author = {Carmel, Santhia and Subramanian, Sriram and Rathinam, Ramesh and Bhattacharyya, Arkaprava},
  
   journal = {Journal of Applied Physics},
  
   publisher = {American Institute of Physics Inc.},
   volume = {127},
   number = {9},
   pages = {094303},
   year = {2020},
  
  
   doi = {10.1063/1.5138704},
   url = {http://aip.scitation.org/doi/10.1063/1.5138704},
}
Sraja Chauhan & Ajay Singh Verma, First Principles Calculations of Carbon-Nanotube and Boron-Nanotube Based Single Electron Transistors, East European Journal of Physics, (1), pp. 66--74 (2020)
Abstract    BibTeX    DOI: 10.26565/2312-4334-2020-1-05   
Abstract: Low power consumption, small device size and better controlled onto the charge carriers are the factors, that made Single-electron transistor (SET) a suitable candidate for molecular electronics; yet there are some improvements that can be done in order to use it practically. The single electron transistor (SET) operates through the tunnelling of electron via two tunnel junctions. Choosing a suitable island material plays a key role in the tunnelling of electron through the tunnel junctions. In the present work, the First principle calculations of carbon-nanotube and boron-nanotube based Single-Electron Transistors have been performed. The three types of configurations of nanotubes i.e. zigzag (5,0), armchair (3,3) and chiral (4,2), of the smallest possible diameter (approximately 4A ),have been used. The calculations have been carried out using Atomistic toolkit (ATK-VNL) simulation package which is a density functional theory (DFT) based package. In the present work, local density approximations (LDA) as well as generalized gradient approximation(GGA) have been used to demonstrate the properties of nanotubes-based SET. These approaches have been implemented for a nanotube that is lying just above the gate dielectric. On the either side of the dielectric the electrodes are present, source in the left and drain in the right. The metallic electrodes made of gold (W=5.28eV) and the dielectric material of the dielectric constant have been used. The charging energies and additional energies of both types of nanotubes-based SET in the isolated as well as in the electrostatic environment have been calculated using the approximations. The calculated values of the charging energies in the electrostatic environment have been found to be less than the charging energies in isolated configuration that shows the renormalization of molecular energy levels. Variations of total energies against gate voltages and Charge stability diagrams (CSD) have been discussed.
BibTeX:
@article{Chauhan2020,
   title = {First Principles Calculations of Carbon-Nanotube and Boron-Nanotube Based Single Electron Transistors},
   author = {Chauhan, Sraja and Verma, Ajay Singh},
  
   journal = {East European Journal of Physics},
  
   publisher = {V. N. Karazin Kharkiv National University},
  
   number = {1},
   pages = {66--74},
   year = {2020},
   keywords = {Boron Nanotube,Carbon Nanotube,Electron Affinity,Electron Transistor,Ionization Energy,Single},
  
   doi = {10.26565/2312-4334-2020-1-05},
  
}
Rashmi Chawla, Poonam Singhal & Amit Kumar Garg, A 10 nm Asymmetric Graphene–Rhenium Disulfide Field‐Effect Transistor for High‐Speed Application, physica status solidi (a), Vol. 217(2), pp. 1900450 (2020)
Abstract    BibTeX    DOI: 10.1002/pssa.201900450    URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201900450   
Abstract: Field-effect transistor devices with exfoliated 2D materials are potent in various optical and electronics applications including photodetectors, valleytronics, spintronic, circuits, memory, and optical modulators. However, these devices endure limited gate control, low carrier mobility, and high operating voltage. This study introduces a new asymmetric graphene–rhenium disulfide heterojunction Schottky barrier metal–oxide–semiconductor field-effect transistor engineered with high graphene carrier mobility and high rhenium disulfide Ion–off ratio in a 10 nm channel-length device. The proposed device has better gate control ability, Ion–off ratio of 106, high carrier mobility (87.44 cm2 V−1 s−1), and low subthreshold swing of 43.12 mV dec−1 in the subthreshold region at 0.05 V applied drain voltage. The significant reduction in subthreshold swing at low voltage opens a suite of high-switching-speed low-powered nanologic applications for the upcoming Internet-of-Things era. The material properties of graphene–rhenium disulfide heterojunctions are derived using an ab initio quantum transport simulation tool.
BibTeX:
@article{Chawla2020,
   title = {A 10 nm Asymmetric Graphene–Rhenium Disulfide Field‐Effect Transistor for High‐Speed Application},
   author = {Chawla, Rashmi and Singhal, Poonam and Garg, Amit Kumar},
  
   journal = {physica status solidi (a)},
  
   publisher = {Wiley-VCH Verlag},
   volume = {217},
   number = {2},
   pages = {1900450},
   year = {2020},
   keywords = {field-effect transistors,graphene,rhenium disulfide,subthreshold swing},
  
   doi = {10.1002/pssa.201900450},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201900450},
}
Jianhui Chen, Shuchang Cai, Rui Xiong, Baisheng Sa, Cuilian Wen, Bo Wu & Zhimei Sun, High-performance III-VI monolayer transistors for flexible devices, Physical Chemistry Chemical Physics, Vol. 22(13), pp. 7039--7047 (2020)
Abstract    BibTeX    DOI: 10.1039/d0cp00578a   
Abstract: Group III-VI family MX (M = Ga and In, and X = S, Se, and Te) monolayers have attracted global interest for their potential applications in electronic devices due to their unexpectedly high carrier mobility. Herein, via density functional theory calculations as well as ab initio quantum transport simulations, we investigated the performance limits of MX monolayer metal oxide semiconductor field-effect transistors (MOSFETs) at the sub-10 nm scale. Our results highlighted that the MX monolayers possessed good structural stability and mechanical isotropy with large ultimate strains and low Young's modulus, which are intensely anticipated in the next-generation flexible devices. More importantly, the MX monolayer MOSFETs show excellent device performance under optimal schemes. The on-state current, delay time, and power dissipation of the MX monolayer MOSFETs satisfy the International Technology Roadmap for Semiconductors (ITRS) 2013 requirements for high-performance devices. Interestingly, the sub-threshold swings were in a very low range from 68 mV dec-1 to 108 mV dec-1, which indicated the favorable gate control ability for fast switching. Therefore, we believe that our findings shed light on the design and application of MX monolayer-based MOSFETs in next-generation flexible electronic devices.
BibTeX:
@article{Chen2020,
   title = {High-performance III-VI monolayer transistors for flexible devices},
   author = {Chen, Jianhui and Cai, Shuchang and Xiong, Rui and Sa, Baisheng and Wen, Cuilian and Wu, Bo and Sun, Zhimei},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry},
   volume = {22},
   number = {13},
   pages = {7039--7047},
   year = {2020},
  
  
   doi = {10.1039/d0cp00578a},
  
}
E. Chen, W. Xu, J. Chen & J.H. Warner (2020), "2D layered noble metal dichalcogenides (Pt, Pd, Se, S) for electronics and energy applications" . sep, 2020.
Abstract: The layered materials, two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted increasing attention because of their unique properties in the atomic structures, bandgaps, electronic properties, electrochemistry activities, and the potential applications in devices. Till now, most research has focused on the group VIB metal TMDs, like molybdenum disulfide (MoS2) and tungsten disulfide (WS2), whereas TMDs composed of other groups metals are not widely explored. Herein, we present and summarize the group 10 transition metal platinum (Pt) and palladium (Pd) dichalcogenides, like platinum diselenide (PtSe2), palladium diselenide (PdSe2), platinum disulfide (PtS2) and palladium disulfide (PdS2) to discuss their special points as the published discussion on group VIB metal TMDs, and find the similarities and the differences between the metals. This review will focus on the group 10 noble metal dichalcogenides of their atomic structure, synthetic approaches, defects and dopants, layer dependent band structure, electronic properties, electrochemistry activities and the broadband opto-electronic devices.
BibTeX:
@misc{Chen2020a,
  author = {Chen, E. and Xu, W. and Chen, J. and Warner, J. H.},
  title = {2D layered noble metal dichalcogenides (Pt, Pd, Se, S) for electronics and energy applications},
  booktitle = {Materials Today Advances},
  publisher = {Elsevier Ltd},
  year = {2020},
  volume = {7},
  pages = {100076},
  doi = {10.1016/j.mtadv.2020.100076}
}
Tong Chen, Huili Li, Yuyuan Zhu, Desheng Liu, Guanghui Zhou & Liang Xu, Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations, Physical Chemistry Chemical Physics, Vol. 22(39), pp. 22520--22528 (2020)
Abstract    BibTeX    DOI: 10.1039/d0cp03615c    URL: https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03615c https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03615c   
Abstract: We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.A carbon phosphide (CP) monolayer, a 2D structure derived from the same 3-fold coordination found both in graphene and phosphorene, has been successfully synthesized in an experiment recently. In this paper, we investigated the modulation of electronic structures and transport characteristics of 2D nanosheets and quasi-1D nanoribbons of CP nanomaterials in the α-phase by using first-principles density functional theory simulation. The calculated band structures show that the band gap of 2D CP nanosheets progressively increases as the uniform biaxial strain changes from compression to stretching. However, the biaxial strain cannot change the indirect band gap behavior of the original 2D CP nanosheet. In addition, the band structures of quasi-1D nanoribbons with different styles of H-passivated zigzag edges have also been studied. The results show that the H-passivated zigzag PC ribbons with two P edges are semiconductors with indirect band gaps, and the gaps decrease with increasing width of ribbons. However, the H-passivated CP nanoribbons with one P-atom terminated edge in combination with one P-atom edge, and H-passivated CC nanoribbons with two C-atom terminated edges display metallic behaviors. The semi-conductive or metallic behaviors of zigzag CP nanoribbons can be explained by presenting the wave function of their energy band around the Fermi level. Finally, the electronic transport properties of different CP nanoribbon based nanojunctions are studied in which arise the interesting negative differential resistance or rectification effects in their current–voltage characteristic curves.
BibTeX:
@article{Chen2020b,
   title = {Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations},
   author = {Chen, Tong and Li, Huili and Zhu, Yuyuan and Liu, Desheng and Zhou, Guanghui and Xu, Liang},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry (RSC)},
   volume = {22},
   number = {39},
   pages = {22520--22528},
   year = {2020},
  
  
   doi = {10.1039/d0cp03615c},
   url = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp03615c https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03615c},
}
Li Chuan Chen, Jueting Zheng, Junyang Liu, Xiao Ting Gong, Zi Zhen Chen, Rui Xue Guo, Xiaoyan Huang, Yu Peng Zhang, Lei Zhang, Ruihao Li, Xiangfeng Shao, Wenjing Hong & Hao Li Zhang, Nonadditive Transport in Multi-Channel Single-Molecule Circuits, Small, Vol. 16(39), pp. 2002808 (2020)
Abstract    BibTeX    DOI: 10.1002/smll.202002808    URL: https://onlinelibrary.wiley.com/doi/10.1002/smll.202002808   
Abstract: As stated in the classic Kirchhoff's circuit laws, the total conductance of two parallel channels in an electronic circuit is the sum of the individual conductance. However, in molecular circuits, the quantum interference (QI) between the individual channels may lead to apparent invalidity of Kirchhoff's laws. Such an effect can be very significant in single-molecule circuits consisting of partially overlapped multiple transport channels. Herein, an investigation on how the molecular circuit conductance correlates to the individual channels is conducted in the presence of QI. It is found that the conductance of multi-channel circuit consisting of both constructive and destructive QI is significantly smaller than the addition of individual ones due to the interference between channels. In contrast, the circuit consisting of destructive QI channels exhibits an additive transport. These investigations provide a new cognition of transport mechanism and manipulation of transport in multi-channel molecular circuits.
BibTeX:
@article{Chen2020c,
   title = {Nonadditive Transport in Multi-Channel Single-Molecule Circuits},
   author = {Chen, Li Chuan and Zheng, Jueting and Liu, Junyang and Gong, Xiao Ting and Chen, Zi Zhen and Guo, Rui Xue and Huang, Xiaoyan and Zhang, Yu Peng and Zhang, Lei and Li, Ruihao and Shao, Xiangfeng and Hong, Wenjing and Zhang, Hao Li},
  
   journal = {Small},
  
   publisher = {Wiley-VCH Verlag},
   volume = {16},
   number = {39},
   pages = {2002808},
   year = {2020},
   keywords = {charge transport,molecular devices,multi-channel circuits,quantum interference,single-molecule circuits},
  
   doi = {10.1002/smll.202002808},
   url = {https://onlinelibrary.wiley.com/doi/10.1002/smll.202002808},
}
Zhiliang Chen, Hengkai Zhang, Fang Yao, Chen Tao, Guojia Fang & Gang Li, Room Temperature Formation of Semiconductor Grade α-FAPbI3 Films for Efficient Perovskite Solar Cells, Cell Reports Physical Science, Vol. 1(9), pp. 100205 (2020)
Abstract    BibTeX    DOI: 10.1016/j.xcrp.2020.100205   
Abstract: Summary Formamidinium lead iodide (FAPbI3) perovskite is a front-runner material for efficient perovskite solar cells (PSCs) due to its high light-absorption coefficient, narrow band gap, and superior photostability and thermostability. High-quality FAPbI3 perovskite formation typically requires an textgreater160°C annealing process to induce phase transition from the photoinactive yellow phase (δ-FAPbI3) to the photoactive black phase (α-FAPbI3). However, this high-temperature annealing can induce defects in the films and hinders application in flexible solar cells. Here, we report a facile method to fabricate high-quality α-FAPbI3 perovskite films at room temperature, without thermal annealing or vacuum-assisted processes. Combined computational and experimental results reveal the crystallization mechanism of α-FAPbI3 formation at room temperature. We demonstrate PSCs with a power-conversion efficiency of 19.09%, which is the highest efficiency for room temperature PSCs to the best of our knowledge. This study may offer a cost-effective way to fabricate highly efficient PSCs at room temperature.
BibTeX:
@article{Chen2020d,
   title = {Room Temperature Formation of Semiconductor Grade α-FAPbI3 Films for Efficient Perovskite Solar Cells},
   author = {Chen, Zhiliang and Zhang, Hengkai and Yao, Fang and Tao, Chen and Fang, Guojia and Li, Gang},
  
   journal = {Cell Reports Physical Science},
  
   publisher = {Elsevier BV},
   volume = {1},
   number = {9},
   pages = {100205},
   year = {2020},
  
  
   doi = {10.1016/j.xcrp.2020.100205},
  
}
Na Cheng, Liuyue Zhang, Jianwei Zhao, Yuanyuan He & Binyang Du, Electronic and transport properties of graphene nanoflakes with the protrusion of different widths, Journal of Molecular Modeling, Vol. 26(9), pp. 1--7 (2020)
Abstract    BibTeX    DOI: 10.1007/s00894-020-04496-0    URL: https://link.springer.com/article/10.1007/s00894-020-04496-0   
Abstract: Theoretical investigation on the transport properties of graphene nanoflakes (GNFs) with protrusions has been performed with density-functional calculations by considering the influence of the structural symmetry. It is found that GNFs with different widths of protrusions exhibit distinctly different transport properties, depending on whether they are mirror symmetric with respect to the midplane (σ) between the two edges. For the symmetric models, electrons primarily pass through the edges of the GNFs with a small transmission probability. On the contrary, the electrons prefer to transit along one side of the GNFs with a high probability in the asymmetric models. Therefore, the conductivity of asymmetric models is greater than that of symmetric models.
BibTeX:
@article{Cheng2020,
   title = {Electronic and transport properties of graphene nanoflakes with the protrusion of different widths},
   author = {Cheng, Na and Zhang, Liuyue and Zhao, Jianwei and He, Yuanyuan and Du, Binyang},
  
   journal = {Journal of Molecular Modeling},
  
   publisher = {Springer},
   volume = {26},
   number = {9},
   pages = {1--7},
   year = {2020},
   keywords = {Edge-protrusion,Electron transport,Graphene nanoflake,Molecular junction},
  
   doi = {10.1007/s00894-020-04496-0},
   url = {https://link.springer.com/article/10.1007/s00894-020-04496-0},
}
Hai-Ping Cheng, Shuanglong Liu, Xiao Chen, Long Zhang & James N. Fry, First-principles study of magnetism and electric field effects in 2D systems, AVS Quantum Science, Vol. 2(2), pp. 027101 (2020)
Abstract    BibTeX    DOI: 10.1116/5.0009316    URL: http://avs.scitation.org/doi/10.1116/5.0009316   
Abstract: This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work by our group since 2015 and current work on $\{}CrI{\}_3$. We introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard $U$ for 2D systems vs. their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For $\{}CrI{\}_3$ we present our new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. We find that a bare bilayer $\{}CrI{\}_3$, graphene$,|,$bilayer $\{}CrI{\}_3,|,$graphene, $h$-BN$,|,$bilayer $\{}CrI{\}_3,|,h$-BN, and $h$-BN$,|,$bilayer $\{}CrI{\}_3,|,$graphene all have a different response at high field, while small field the difference is small except for graphene$,|,$bilayer $\{}CrI{\}_3,|,$graphene. We conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.
BibTeX:
@article{Cheng2020a,
   title = {First-principles study of magnetism and electric field effects in 2D systems},
   author = {Cheng, Hai-Ping and Liu, Shuanglong and Chen, Xiao and Zhang, Long and Fry, James N.},
  
   journal = {AVS Quantum Science},
  
   publisher = {American Vacuum Society},
   volume = {2},
   number = {2},
   pages = {027101},
   year = {2020},
  
  
   doi = {10.1116/5.0009316},
   url = {http://avs.scitation.org/doi/10.1116/5.0009316},
}
Ilya V. Chepkasov, Mahdi Ghorbani-Asl, Zakhar I. Popov, Jurgen H. Smet & Arkady V. Krasheninnikov, Alkali metals inside bi-layer graphene and MoS2: Insights from first-principles calculations, Nano Energy, Vol. 75 pp. 104927 (2020)
Abstract    BibTeX    DOI: 10.1016/j.nanoen.2020.104927   
Abstract: Contrary to a wide-spread belief that alkali metal (AM) atoms intercalated into layered materials form single-layer structures only, recent experiments [Nature 564 (2018) 234] showed that multi-layer configurations of lithium are possible in bi-layer graphene. Using state-of-the-art first-principles calculations, we systematically study the intercalation energetics for various AMs (Li, Na, K, Rb, Cs) in bi-layer graphene and MoS2. We demonstrate that for bi-layer graphene as host the formation energy of multi-layer structures is negative for K, Rb and Cs and only slightly positive for both Li and Na. In view of the previous experimental data on lithium, a multi-layer of Na might therefore form, while it is well-known that single-layers of Na in graphitic hosts are energetically very unfavorable. In MoS2, multi-layer structures are considerably higher in energy than the single-layer ones, but the formation of the former can still occur, especially for the AMs with the lowest electro-negativity. To rationalize the results, we assess the charge transfer from the intercalants to the host material and analyze the interplay between the ionic and covalent bonding of AM and host atoms. While our theoretical effort primarily focuses on the fundamental aspects of AM intercalation, our findings may stimulate experimental work addressing multi-layer intercalation to maximize the capacity of anode materials in AM ion batteries.
BibTeX:
@article{Chepkasov2020,
   title = {Alkali metals inside bi-layer graphene and MoS2: Insights from first-principles calculations},
   author = {Chepkasov, Ilya V. and Ghorbani-Asl, Mahdi and Popov, Zakhar I. and Smet, Jurgen H. and Krasheninnikov, Arkady V.},
  
   journal = {Nano Energy},
  
   publisher = {Elsevier Ltd},
   volume = {75},
  
   pages = {104927},
   year = {2020},
   keywords = {Alkali metal-ion batteries,First-principles simulations,Intercalation,Nanostructured materials},
  
   doi = {10.1016/j.nanoen.2020.104927},
  
}
Bibek Chettri, Bindiya Sharma, Abinash Thapa, Pronita Chettri & Bikash Sharma, Performance Analysis of Ni3GeFe2 / Fe3GeTe2 Composites as Ferromagnetic Layer in MTJ Memory Devices, (2020)
Abstract    BibTeX    DOI: 10.1109/VLSIDCS47293.2020.9179854   
Abstract: The studies were performed based on various composites to improve the features of Magnetic Tunnel Junction (MTJ) memory devices. We have studied the electrical and electronic properties of Ni3GeFe2 and Fe3GeTe2. MgO-hBN-MgO is used as a composite dielectric material. The ferromagnetic material Ni3GeFe2 and Fe3GeTe2 have shown improvement in various electronic and magnetic properties that can be useful for further implementation in MTJ device. The Ni3GeFe2 and Fe3GeTe2 predicted good magneto-transport property that characterizes their ferromagnetic state. In oxide layer the direct bandgap of 1.0437eV at Gamma point is obtained. The validation of Ni3GeFe2 and Fe3GeTe2 as ferromagnetic layer is predicted as it showed 0eV bandgap. Local Density of State (LDOS) of FM and oxide layer is calculated along with it the electron transport is observed in z direction. It is found that these two ferromagnetic (FM) materials showed a high Curie temperature. The DOS and Band Structure of Fe is compared with Ni3GeFe2, Fe3GeTe2. In comparison with the DOS of Fe showed peak at the valance band i.e. 0.45eV and 0.69eV which shows instability of memory states, as in case of Ni3GeFe2 and Fe3GeTe2 (stable FM materials) the peaks were observed is conduction band. The study depicts that Ni3GeFe2 and Fe3GeTe2 are promising candidate for its implementation in MTJ memory device. As they show better edge boundaries and good stability of states.
BibTeX:
@inproceedings{Chettri2020,
   title = {Performance Analysis of Ni3GeFe2 / Fe3GeTe2 Composites as Ferromagnetic Layer in MTJ Memory Devices},
   author = {Chettri, Bibek and Sharma, Bindiya and Thapa, Abinash and Chettri, Pronita and Sharma, Bikash},
   booktitle = {Proceedings of 2nd International Conference on VLSI Device, Circuit and System, VLSI DCS 2020},
  
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
  
  
  
   year = {2020},
   keywords = {DOS,DTMR,LDOS,MTJ,STT,TMR},
  
   doi = {10.1109/VLSIDCS47293.2020.9179854},
  
}
Xing Qian Cui, Zhi Qiang Fan, Liu Ying Nie & Zhen Hua Zhang, Controlling the electronic transport property of a molecular organic device by the heavy metal atomic manipulation, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 116 pp. 113732 (2020)
Abstract    BibTeX    DOI: 10.1016/j.physe.2019.113732   
Abstract: Using nonequilibrium Green's function combined with density functional theory, we investigate the transport properties of a single perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) molecular device before and after adsorbing single heavy metal atoms Ni, Pd, Cd, Cu, Zn, and Ag. We find that the adsorption of a single Ni or Pd atom has a slight modulation on the I–V characteristic of the junction. However, the adsorptions of a single Cd, Cu, Zn, and Ag atom can shift the transmission spectra of the junctions obviously leading to the large decrease in the conductance. The results of this study have certain guiding significance for the practical preparation of heavy metal atom sensors for organic molecules in the future.
BibTeX:
@article{Cui2020,
   title = {Controlling the electronic transport property of a molecular organic device by the heavy metal atomic manipulation},
   author = {Cui, Xing Qian and Fan, Zhi Qiang and Nie, Liu Ying and Zhang, Zhen Hua},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {116},
  
   pages = {113732},
   year = {2020},
  
  
   doi = {10.1016/j.physe.2019.113732},
  
}
Xing-Qian Cui, Qian Liu, Zhi-Qiang Fan & Zhen-Hua Zhang, Tuning spin filtering and spin rectifying behaviors of zigzag silicon carbon nanoribbons by edge dual-hydrogenation, Organic Electronics, Vol. 84 pp. 105808 (2020)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2020.105808    URL: https://linkinghub.elsevier.com/retrieve/pii/S1566119920301944   
Abstract: Using non-equilibrium Green's function combined with density functional theory, we investigate spin-resolved transport properties of zigzag silicon carbon nanoribbons (zSiCNRs) with the different edge hydrogenations. The dual-hydrogenation on edge C or Si atoms all can break the magnetic degeneracy of zSiCNRs with mono-hydrogenation, and change it from the initial metallicity to halfmetallic behavior under the ferromagnetic state. Under the parallel magnetic configuration, the dual-hydrogenation on edge C or Si atoms of zSiCNR devices can induce and reverse a prefect spin filtering behavior with nearly 100% spin filtering efficiency. Under the anti-parallel magnetic configuration, the dual-hydrogenation on edge C or Si atoms can enhance the spin rectifying behavior of zSiCNR devices obviously with the substantial increases in corresponding spin rectifying ratios of α-spin or β-spin currents. The above findings are very useful for its functional application in silicon carbon spin-dependent nanodevices.
BibTeX:
@article{Cui2020a,
   title = {Tuning spin filtering and spin rectifying behaviors of zigzag silicon carbon nanoribbons by edge dual-hydrogenation},
   author = {Cui, Xing-Qian and Liu, Qian and Fan, Zhi-Qiang and Zhang, Zhen-Hua},
  
   journal = {Organic Electronics},
  
   publisher = {Elsevier B.V.},
   volume = {84},
  
   pages = {105808},
   year = {2020},
   keywords = {Density functional theory,First-principles calculations,Silicon carbon nanoribbon,Spin-resolved transport properties},
  
   doi = {10.1016/j.orgel.2020.105808},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S1566119920301944},
}
Xinyue Dai, Yanyan Jiang & Hui Li, BAs nanotubes with non-circular cross section shapes for gas sensors, Physical Chemistry Chemical Physics, Vol. 22(22), pp. 12584--12590 (2020)
Abstract    BibTeX    DOI: 10.1039/D0CP01708F    URL: http://xlink.rsc.org/?DOI=D0CP01708F   
Abstract: The chirality-dependent property of CNTs hinders their application in next-generation electronic devices. There is thereby an urgent need to explore new 1D nanotubes with stable and controllable electronic properties. Here, we investigate the charge transport properties of several BAs nanotubes (BAsNTs) with different shapes by using first-principles density functional theory (DFT) and non-equilibrium Green's function (NEGF) methods. It is found that these BAs nanotubes are all semiconductors regardless of chirality and cross section shape, and their band gaps are very close (∼1 eV), which could overcome the chirality-dependent property shortcoming of CNTs and thus make them potential candidates for application in the field of electronic devices. In addition, we demonstrate that the encapsulation of H2O, CO2 and SO2 molecules has different effects on the BAsNTs with different cross section shapes. Particularly, when inserting H2O into the circular BAsNT, the negative differential resistance (NDR) phenomenon and a metal–semiconductor transition are observed. This novel characteristic makes BAsNTs potential candidates for application in gas sensors. The discovery may provide new opportunities for the design of next-generation BAsNT-based electronic devices and gas sensors.
BibTeX:
@article{Dai2020,
   title = {BAs nanotubes with non-circular cross section shapes for gas sensors},
   author = {Dai, Xinyue and Jiang, Yanyan and Li, Hui},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {The Royal Society of Chemistry},
   volume = {22},
   number = {22},
   pages = {12584--12590},
   year = {2020},
  
  
   doi = {10.1039/D0CP01708F},
   url = {http://xlink.rsc.org/?DOI=D0CP01708F},
}
Biswapriyo Das, Diptiman Sen & Santanu Mahapatra, Tuneable quantum spin Hall states in confined 1T' transition metal dichalcogenides, Scientific Reports, Vol. 10(1), pp. 1--13 (2020)
Abstract    BibTeX    DOI: 10.1038/s41598-020-63450-5   
Abstract: Investigation of quantum spin Hall states in 1T' phase of the monolayer transition metal dichalcogenides has recently attracted the attention for its potential in nanoelectronic applications. While most of the theoretical findings in this regard deal with infinitely periodic crystal structures, here we employ density functional theory calculations and k. p Hamiltonian based continuum model to unveil the bandgap opening in the edge-state spectrum of finite width molybdenum disulphide, molybdenum diselenide, tungsten disulphide and tungsten diselenide. We show that the application of a perpendicular electric field simultaneously modulates the band gaps of bulk and edge-states. We further observe that tungsten diselenide undergoes a semi-metallic intermediate state during the phase transition from topological to normal insulator. The tuneable edge conductance, as obtained from the Landauer-Büttiker formalism, exhibits a monotonous increasing trend with applied electric field for deca-nanometer molybdenum disulphide, whereas the trend is opposite for other cases.
BibTeX:
@article{Das2020,
   title = {Tuneable quantum spin Hall states in confined 1T' transition metal dichalcogenides},
   author = {Das, Biswapriyo and Sen, Diptiman and Mahapatra, Santanu},
  
   journal = {Scientific Reports},
  
   publisher = {Nature Research},
   volume = {10},
   number = {1},
   pages = {1--13},
   year = {2020},
   keywords = {Applied physics,Condensed,Quantum physics,Theoretical physics,matter physics},
  
   doi = {10.1038/s41598-020-63450-5},
  
}
Biswapriyo Das & Santanu Mahapatra, First Principles Based Compact Model for 2D- Channel MOSFETs, Conference: International Symposium on Devices, Circuits and Systems, (July), pp. 1--6 (2020)
Abstract    BibTeX    URL: https://www.researchgate.net/publication/342788310{\_}First{\_}Principles{\_}Based{\_}Compact{\_}Model{\_}for{\_}2D-{\_}Channel{\_}MOSFETs   
Abstract: We propose a generalized compact model for any two-dimensional material channel-based metal-oxide-semiconductor field-effect transistors. Unlike existing ones, the proposed model is first principles based and thus has ability to predict the circuit performance only using the crystallographic information of the channel material. It is 'core' in nature and developed following the industry-standard drift-diffusion formalism based 'top-down' hierarchy employing the Fermi-Dirac statistics. We also implement the model in professional circuit simulator and good convergence is observed in 15-stage ring oscillator simulation.
BibTeX:
@article{Das2020a,
   title = {First Principles Based Compact Model for 2D- Channel MOSFETs},
   author = {Das, Biswapriyo and Mahapatra, Santanu},
  
   journal = {Conference: International Symposium on Devices, Circuits and Systems},
  
  
  
   number = {July},
   pages = {1--6},
   year = {2020},
   keywords = {2d materials,atomistic model,circuit simulation,compact model,density functional,mos 2 transistor,multi-,theory},
  
  
   url = {https://www.researchgate.net/publication/342788310_First_Principles_Based_Compact_Model_for_2D-_Channel_MOSFETs},
}
Shuo Deng, Ran Xu, Min Li, Lijie Li, Zhong Lin Wang & Qing Zhang, Influences of surface charges and gap width between p-type and n-type semiconductors on charge pumping, Nano Energy, Vol. 78 pp. 105287 (2020)
Abstract    BibTeX    DOI: 10.1016/j.nanoen.2020.105287   
Abstract: It has been reported that charges can be pumped out of an intermittently contacted p-n (or Schottky) junction, accompanied with mechanical to electric power conversion [1]. The amount of charge measured in the circuit, however, was observed to be 3–4 orders of magnitudes smaller than the space charge in the depletion regions of an ideal p-n (or Schottky) junction formed with the corresponding semiconductors (or metals). In this work, charge pumping between p-type and n-type silicon is investigated using the first principles calculation with non-equilibrium Green function. We find that a large density of states is formed during silicon surface relaxation and they are further changed during hydrogenated process. The surface charges result in a surface potential barrier, which has a negative impact on electron and hole transfer between the contacted silicon surfaces. In addition, it is also found that the total charges in the depletion regions depend very sensitively on the air gap between the two silicon electrodes. More than 68% of the charges can be pumped out with a gap of30Å. These results suggest that intermittently contacted p-n junction could function as an efficient electric generator or mechanical sensor if the surface states and gap width are well controlled.
BibTeX:
@article{Deng2020,
   title = {Influences of surface charges and gap width between p-type and n-type semiconductors on charge pumping},
   author = {Deng, Shuo and Xu, Ran and Li, Min and Li, Lijie and Wang, Zhong Lin and Zhang, Qing},
  
   journal = {Nano Energy},
  
   publisher = {Elsevier Ltd},
   volume = {78},
  
   pages = {105287},
   year = {2020},
   keywords = {Electric generator,Electron pump,First principles calculation,Mechanical sensor,Non-ideal contact,p-n junction},
  
   doi = {10.1016/j.nanoen.2020.105287},
  
}
Anlin Deng, Hanze Li, Maolin Bo, Zhong Kai Huang, Lei Li, Chuang Yao & Fengqin Li, Understanding atomic bonding and electronic distributions of a DNA molecule using DFT calculation and BOLS-BC model, Biochemistry and Biophysics Reports, Vol. 24 pp. 100804 (2020)
Abstract    BibTeX    DOI: 10.1016/j.bbrep.2020.100804   
Abstract: Deoxyribonucleic acid (DNA) is an important molecule that has been extensively researched, mainly due to its structure and function. Herein, we investigated the electronic behavior of the DNA molecule containing 1008 atoms using density functional theory. The bond-charge (BC) model shows the relationship between charge density and atomic strain. Besides, the model mentioned above is combined with the bond-order-length-strength (BOLS) notion to calculate the atomic cohesive energy, the bond energy, and the local bond strain of the DNA chain. Using the BOLS-BC model, we were able to obtain information on the bonding features of the DNA chain and better comprehend the associated properties of electrons in biological systems. Consequently, this report functions as a theoretical reference for the precise regulation of the electrons and the bonding states of biological systems.
BibTeX:
@article{Deng2020a,
   title = {Understanding atomic bonding and electronic distributions of a DNA molecule using DFT calculation and BOLS-BC model},
   author = {Deng, Anlin and Li, Hanze and Bo, Maolin and Huang, Zhong Kai and Li, Lei and Yao, Chuang and Li, Fengqin},
  
   journal = {Biochemistry and Biophysics Reports},
  
   publisher = {Elsevier B.V.},
   volume = {24},
  
   pages = {100804},
   year = {2020},
   keywords = {BOLS-BC Model,Charge density,DFT calculation,DNA},
  
   doi = {10.1016/j.bbrep.2020.100804},
  
}
Anna Dettlaff, Robert Bogdanowicz, Pawel Jakobczyk, Michal Sobaszek, Mateusz Ficek, Barlomiej Dec, Aneta Luczkiewicz, Mateusz Szala, Jacek Wojtas & Tadeusz Ossowski, Electrochemical detection of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole on boron-doped diamond/graphene nanowall electrodes, IEEE Sensors Journal, pp. 1--1 (2020)
Abstract    BibTeX    DOI: 10.1109/jsen.2020.2973451    URL: https://ieeexplore.ieee.org/document/8995542/   
Abstract: We present a promising approach to the electroanalytical detection of a specific nitroaromatic explosive in landfill leachates (LLs) that originated from a municipal solid waste plant. The paper is focused but not limited to the sensing of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole (TNBI) using differential pulse voltammetry and cyclic voltammetry. Highly electroactive nanocarbon was applied to determine low concentrations of the analyte in the complex interfering matrix as leachate samples. The mechanism of nitro- group reduction is attributed to the sensing effect, as revealed in the voltammograms of TNBI. The developed sensor model has two linear regions extending from 0.02 ppm to 1.4 ppm and from 2 ppm to 16 ppm resulting from adsorption and diffusion-controlled processes, respectively. The limit of detection was as low as 0.52 ppm (1.66 μM L-1) thanks to the electrochemical performance of the joint effect of the diamond/graphene composite nanowall surface.
BibTeX:
@article{Dettlaff2020,
   title = {Electrochemical detection of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole on boron-doped diamond/graphene nanowall electrodes},
   author = {Dettlaff, Anna and Bogdanowicz, Robert and Jakobczyk, Pawel and Sobaszek, Michal and Ficek, Mateusz and Dec, Barlomiej and Luczkiewicz, Aneta and Szala, Mateusz and Wojtas, Jacek and Ossowski, Tadeusz},
  
   journal = {IEEE Sensors Journal},
  
   publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
  
  
   pages = {1--1},
   year = {2020},
  
  
   doi = {10.1109/jsen.2020.2973451},
   url = {https://ieeexplore.ieee.org/document/8995542/},
}
Neerja Dharmale, Saurabh Chaudhury, Rupesh Mahamune & Debashish Dash, Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT, Materials Research Express, Vol. 7(5), pp. 054004 (2020)
Abstract    BibTeX    DOI: 10.1088/2053-1591/ab8d5c    URL: https://iopscience.iop.org/article/10.1088/2053-1591/ab8d5c/meta https://iopscience.iop.org/article/10.1088/2053-1591/ab8d5c   
Abstract: In this paper, a Self-consistent Orthogonalized linear combination of atomic orbitals (OLCAO) technique with a generalized gradient approximation such as Perdew-Burke-Ernzerhof Solid (GGA-PBE SOL) has been used to scrutinize the structural, optical, electronic and mechanical properties of normal pressure phase (Anatase and Rutile) and high pressure phase i.e., cubic (Fluorite and Pyrite) TiO2. Electronic and optical properties of normal pressure phases of TiO2 are also investigated using (Meta) MGGA-Tran and Blaha (TB09) and obtained results are a close approximation of experimental data. It is seen that the virtually synthesized structural parameter for cubic and tetragonal phases of TiO2 are consistent with experimental and theoretical data. From the effective mass of charge carriers (m∗), it can be observed that pyrite TiO2 is having lower effective mass than the fluorite and hence shows higher photocatalytic activity than fluorite. Furthermore, it is seen that fluorite is more dense than anatase, rutile and pyrite TiO2. From the theoretical calculations on the optical properties, it can be concluded that optical absorption occursin the near UV region for high and normal pressue phases of TiO2. Again from the reflectivity characteristics R(ω), it can be concluded that TiO2 can be used as a coating material. Elastic constants, elastic compliance constants, mechanical properties are obtained for anatase, rutile, fluorite and pyrite TiO2. A comparison of the results with previously reported theoretical and experimental data shows that the calculated properties are in better agreement with the previously reported experimental and theoretical results.
BibTeX:
@article{Dharmale2020,
   title = {Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT},
   author = {Dharmale, Neerja and Chaudhury, Saurabh and Mahamune, Rupesh and Dash, Debashish},
  
   journal = {Materials Research Express},
  
  
   volume = {7},
   number = {5},
   pages = {054004},
   year = {2020},
   keywords = {Mechanical properties,density functional theory,effective mass,elastic constants,electronic properties,optical properties,structural properties},
  
   doi = {10.1088/2053-1591/ab8d5c},
   url = {https://iopscience.iop.org/article/10.1088/2053-1591/ab8d5c/meta https://iopscience.iop.org/article/10.1088/2053-1591/ab8d5c},
}
Neerja Dharmale, S. Chaudhury, Chandan K. Pandey & Rupesh Mahamune, Determination of Structural, Electronic, Optical and Mechanical Properties of Brookite TiO2Using Various Exchange-Correlation, (2020)
Abstract    BibTeX    DOI: 10.1109/VLSIDCS47293.2020.9179928   
Abstract: This paper presents a study and analysis applicable to structural, electronic, optical and mechanical properties of one of rare variant of Titanium dioxide (TiO2) i.e. brookite using self-consistent Orthogonalized Linear Combination of Atomic Orbitals method (OLCAO) under the framework of Density Functional Theory (DFT). Structural, electronic and mechanical properties are investigated using Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE), Perdew-Burke-Ernzerhof solid (PBES), Becke-Perdew86 (BP86), Perdew Wang91(PW91) and Becke88-Perdew Wang91 Correlation(BPW91) as exchange-correlation. Correlation of electronic and optical properties are performed using GGA-PBES and Meta-gga(MGGA)-Tran and Blaha(TB09). The observed data are match up with the previously reported computational as well as experimental data. Obtained lattice parameters using GGA-PBES, Bond length between Ti and O using PBE and BPW91, bandgap value using MGGA-TB09 and bulk modulus using PW91 and BPW91 matches very well with the experimental values. Comparision using GGA-PBES and MGGA- (TBO9) shows that calculated dielectric constant and refractive index as obtained using GGA-PBES are higher than MGGA approach and optical absorption for brookite TiO2 occurs in UV region while absorption spectrum using MGGA shifts the wavelength towards the lower energy band of EM spectrum.
BibTeX:
@inproceedings{Dharmale2020a,
   title = {Determination of Structural, Electronic, Optical and Mechanical Properties of Brookite TiO2Using Various Exchange-Correlation},
   author = {Dharmale, Neerja and Chaudhury, S. and Pandey, Chandan K. and Mahamune, Rupesh},
   booktitle = {Proceedings of 2nd International Conference on VLSI Device, Circuit and System, VLSI DCS 2020},
  
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
  
  
  
   year = {2020},
   keywords = {Density Functional Theory (DFT),Structural,electronic,optical and Mechanical properties},
  
   doi = {10.1109/VLSIDCS47293.2020.9179928},
  
}
Neerja Dharmale, Saurabh Chaudhury & Debashish Dash, Investigating the Naturally Occurring Forms of TiO2 on Electronic and Optical Properties Using OLCAO-MGGA-TBO9: A Hybrid DFT Study, Modelling and Simulation in Materials Science and Engineering, (2020)
Abstract    BibTeX    DOI: 10.1088/1361-651x/abb6de    URL: https://iopscience.iop.org/article/10.1088/1361-651X/abb6de https://iopscience.iop.org/article/10.1088/1361-651X/abb6de/meta   
Abstract: In this paper, a detailed study and analysis on the electronic and optical properties of anatase, rutile and brookite titanium dioxide (TiO2) which are the naturally occurring phases of TiO2 have been carried out. We have obtained these properties using the Self-consistent Orthogonalized Linear Combination of Atomic Orbitals (OLCAO) with Meta–Generalized Gradient Approximation (MGGA) and Tran and Blaha (TBO9) as exchange-correlation under the framework of Density Functional Theory (DFT). Obtained results on band gap value (Eg), dielectric constant and refractive index as calculated by considering the optimal value of c (Systemdependent parameter) have been analyzed statistically and are found to be much closer to the experimental values and are better than the other approaches published in the literature. It is seen that optical absorption for all the three phases of TiO2 occurs in UV region of EM spectrum. Using statistical analysis in correlation with other effective methods such as mBJ, GGA+U, GGA+Ud+Up ,LSD+U, GW and HSE06 functional, it is found that MGGA-TB09 gives a better description of electronic structure and optical properties with less computation time. This work provides good understanding of electronic and optical properties of TiO2, stems a foundation for its possible applications in photo catalytic activities of Dye Sensitized Solar Cells (DSSC's).
BibTeX:
@article{Dharmale2020b,
   title = {Investigating the Naturally Occurring Forms of TiO2 on Electronic and Optical Properties Using OLCAO-MGGA-TBO9: A Hybrid DFT Study},
   author = {Dharmale, Neerja and Chaudhury, Saurabh and Dash, Debashish},
  
   journal = {Modelling and Simulation in Materials Science and Engineering},
  
   publisher = {IOP Publishing},
  
  
  
   year = {2020},
  
  
   doi = {10.1088/1361-651x/abb6de},
   url = {https://iopscience.iop.org/article/10.1088/1361-651X/abb6de https://iopscience.iop.org/article/10.1088/1361-651X/abb6de/meta},
}
Yu Ding, Yan Gu, Guofeng Yang, Xiumei Zhang, Rui Sun, Zhicheng Dai, Naiyan Lu, Yueke Wang, Bin Hua, Xianfeng Ni, Qian Fan & Xing Gu, Electronic and optical properties of InN-MTe2(M=Mo, W) heterostructures from first-principles, Materials Science in Semiconductor Processing, Vol. 114 pp. 105067 (2020)
Abstract    BibTeX    DOI: 10.1016/j.mssp.2020.105067   
Abstract: Heterostructures based on two-dimensional (2D) materials with tunable electronic and optical properties provide new chances for electronic and optoelectronic devices. Here we perform a comprehensive study on the electronic and optical properties of small-lattice-mismatched InN-MTe2 (M = Mo, W) heterobilayers by first-principles based on density functional theory (DFT) with van der Waals corrections. The results demonstrate that the most stable stacking models of InN–MoTe2 and InN–WTe2 heterostructures are the same. Additionally, the band structures of InN-MTe2 heterostructures are systematically explored with the consideration of spin-orbit coupling (SOC) effect. Analysis of the dielectric function and absorption coefficient of InN–MoTe2/WTe2 heterostructures show the enhanced response to UV and visible light compared to their individual InN, MoTe2, and WTe2 monolayers. In particular, electronic characteristics and structural stability can be modulated by changing the direction and intensity of an external electric field. The application of biaxial strain to InN–MoTe2/WTe2 not only able to tune the band gaps, but also change the light absorption performance. These findings provide new prospects for optoelectronic devices based on InN-MTe2 heterostructures.
BibTeX:
@article{Ding2020,
   title = {Electronic and optical properties of InN-MTe2(M=Mo, W) heterostructures from first-principles},
   author = {Ding, Yu and Gu, Yan and Yang, Guofeng and Zhang, Xiumei and Sun, Rui and Dai, Zhicheng and Lu, Naiyan and Wang, Yueke and Hua, Bin and Ni, Xianfeng and Fan, Qian and Gu, Xing},
  
   journal = {Materials Science in Semiconductor Processing},
  
   publisher = {Elsevier Ltd},
   volume = {114},
  
   pages = {105067},
   year = {2020},
   keywords = {Density functional theory,Heterostructures,Monolayer InN,Spin orbital coupling},
  
   doi = {10.1016/j.mssp.2020.105067},
  
}
Guangqian Ding, Yonglan Hu, Dengfeng Li, Xiaotian Wang & Dan Qin, Spin Seebeck effect in bipolar magnetic semiconductor: A case of magnetic MoS2 nanotube, Journal of Advanced Research, Vol. 24 pp. 391--396 (2020)
Abstract    BibTeX    DOI: 10.1016/j.jare.2020.05.006    URL: https://linkinghub.elsevier.com/retrieve/pii/S2090123220300898   
Abstract: Bipolar magnetic semiconductors (BMSs) are a new member of spintornic materials. In BMSs, one can obtain 100% spin-polarized currents by means of the gate voltage. However, most of previous studies focused on their applications in spintronics instead of spin caloritronics. Herein, we show that BMS is an intrinsic model for spin Seebeck effect (SSE). Without any gate voltage and electric field, currents with opposite spin orientation are generated and flow in opposite directions with almost equal magnitude when simply applying a temperature bias. This is also due to the special electronic structure of BMS where the conduction and valence bands near the Fermi level belong to opposite spin orientation. Based on density function theory and non-equilibrium Green's function methods, we confirm the thermal-induced SSE in BMS using a case of magnetic MoS2 nanotube. The magnitude of spin current in zigzag tube is almost four times higher than that in armchair tube. BMS is promising candidates for spin caloritronic applications.
BibTeX:
@article{Ding2020a,
   title = {Spin Seebeck effect in bipolar magnetic semiconductor: A case of magnetic MoS2 nanotube},
   author = {Ding, Guangqian and Hu, Yonglan and Li, Dengfeng and Wang, Xiaotian and Qin, Dan},
  
   journal = {Journal of Advanced Research},
  
   publisher = {Elsevier BV},
   volume = {24},
  
   pages = {391--396},
   year = {2020},
   keywords = {Bipolar magnetic semiconductor,First-principles,MoS2 nanotube,Spin caloritronic},
  
   doi = {10.1016/j.jare.2020.05.006},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2090123220300898},
}
Yu Ding, Guofeng Yang, Yan Gu, Yingzhou Yu, Xiumei Zhang, Xue Tang, Naiyan Lu, Yueke Wang, Zhicheng Dai, Huiqin Zhao & Yuhang Li, First-Principles Predictions of Janus MoSSe and WSSe for FET Applications, The Journal of Physical Chemistry C, Vol. 124(38), pp. 21197--21206 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.0c06772    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06772   
Abstract: Janus transition-metal dichalcogenides (JTMDs) with an asymmetric structure have attracted much attention because of their obvious potential in electronic and optical applications. However, there are few research studies on field-effect transistors (FETs) related to JTMDs, and the inherent device transport performance is unclear so far. In this work, we systematically investigate the ballistic transport performance of sub-10 nm monolayer Janus MoSSe and WSSe metal oxide semiconductor FETs (MOSFETs) based on ab initio quantum transport simulations. The on-state current, delay time, and power dissipation of Janus MoSSe and WSSe MOSFETs with a proper doping concentration under the requirements of high performance (HP) in the International Technology Roadmap for Semiconductor are systematically studied. The calculated results indicate that the on-state currents of MoSSe MOSFETs can satisfy about 35% requirement of HP standards and the WSSe MOSFETs fulfill the HP application targets until the gate length is scaled down to 4 nm. In addition, we discussed the underlying physical mechanisms and further explored the effect of channel material oxidation on the device performance. As a result, it is believed that our predictions could greatly stimulate the potential of Janus MoSSe and WSSe applied to transistors.
BibTeX:
@article{Ding2020b,
   title = {First-Principles Predictions of Janus MoSSe and WSSe for FET Applications},
   author = {Ding, Yu and Yang, Guofeng and Gu, Yan and Yu, Yingzhou and Zhang, Xiumei and Tang, Xue and Lu, Naiyan and Wang, Yueke and Dai, Zhicheng and Zhao, Huiqin and Li, Yuhang},
  
   journal = {The Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society (ACS)},
   volume = {124},
   number = {38},
   pages = {21197--21206},
   year = {2020},
  
  
   doi = {10.1021/acs.jpcc.0c06772},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c06772},
}
Yu Feng Ding, Zhuo Liang Yu, Peng Bin He, Qiang Wan, Biao Liu, Jun Liang Yang & Meng Qiu Cai, High-performance photodetector based on inse/cs2x i2cl2 (x = pb, sn, and ge) heterostructures, Physical Review Applied, Vol. 13(6), pp. 064053 (2020)
Abstract    BibTeX    DOI: 10.1103/PhysRevApplied.13.064053    URL: https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.13.064053   
Abstract: Recently, all-inorganic two-dimensional (2D) Ruddlesden-Popper (RP) halide perovskites have drawn much attention due to their excellent stability in ambient air. However, their electronic and optical performance resulting from a wide bandgap and low carrier mobility have hindered their use in photodetectors. To overcome these limitations, in this work, taking advantage of hexagonal indium selenide (InSe) with a high electron mobility, we construct an atomically thin heterostructure. Density-functional-theory (DFT) calculations of the electronic and optical properties are performed for these heterostructures. The results demonstrate that the photodetection response spectrum of the heterostructures is significantly broadened as the bandgap decreases from 2.17 to 0.40 eV for the InSe/Cs2SnI2Cl2 heterostructure. Moreover, the electron effective mass, me - , is reduced from 1.13 m0 to 0.41 m0 for the InSe/Cs2GeI2Cl2 heterostructure. The significant reductions in both the band gap and effective mass are determined to be related to the type-II band alignment, which favors the carrier separation at the interface. The physical mechanisms related to the usage of this material in photodetectors are also discussed. The proposed III-VI semiconductor InSe and all-inorganic 2D RP perovskite Cs2XI2Cl2 (X = Pb, Sn, and Ge) heterostructures provide challenges and opportunities for designing high-performance photodetectors.
BibTeX:
@article{Ding2020c,
   title = {High-performance photodetector based on inse/cs2x i2cl2 (x = pb, sn, and ge) heterostructures},
   author = {Ding, Yu Feng and Yu, Zhuo Liang and He, Peng Bin and Wan, Qiang and Liu, Biao and Yang, Jun Liang and Cai, Meng Qiu},
  
   journal = {Physical Review Applied},
  
   publisher = {American Physical Society},
   volume = {13},
   number = {6},
   pages = {064053},
   year = {2020},
  
  
   doi = {10.1103/PhysRevApplied.13.064053},
   url = {https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.13.064053},
}
Hemant Dixit, Sudarshan Narayanan, Bert Pfefferling & Johannes Mueller, Optimization of the interconnect resistance contribution for STT-MRAM technology, Microelectronics Journal, Vol. 95 pp. 104663 (2020)
Abstract    BibTeX    DOI: 10.1016/j.mejo.2019.104663   
Abstract: STT-MRAM has emerged as versatile memory technology, capable of serving a broad range of memory applications. A key figure of merit for the STT-MRAM device is the tunneling magnetoresistance ratio (TMR), which distinguishes between the high resistance (“Off”) and low resistance (“On”) state. In an Integrated Circuit (IC), the MRAM device is fabricated in back-end-of-line process and is powered using a MRAM Vertical Interconnect Access (M-VIA) structure. The series resistance from M-VIA structure, however, adversely impacts the TMR reducing the sense margin. Thus, to improve the TMR/sense margin of MRAM device, reduction of series M-VIA resistance is necessary. We present a combination of ab-initio & TCAD simulations to estimate the M-VIA resistance contributions. Advanced interconnect metals, which include Co, Ru and W, are studied with TiN as barrier metal. The role of barrier metal and geometry is systematically investigated. These simulations provide potential pathways to reduce the M-VIA resistance contributions, allowing for a high density MRAM array.
BibTeX:
@article{Dixit2020,
   title = {Optimization of the interconnect resistance contribution for STT-MRAM technology},
   author = {Dixit, Hemant and Narayanan, Sudarshan and Pfefferling, Bert and Mueller, Johannes},
  
   journal = {Microelectronics Journal},
  
   publisher = {Elsevier Ltd},
   volume = {95},
  
   pages = {104663},
   year = {2020},
   keywords = {Interconnects,STT-MRAM,TMR,VIA},
  
   doi = {10.1016/j.mejo.2019.104663},
  
}
Kapildeb Dolui, Marko D. Petrović, Klaus Zollner, Petr Plecháč, Jaroslav Fabian & Branislav K. Nikolić, Proximity Spin-Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI3, Nano letters, Vol. 20(4), pp. 2288--2295 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.nanolett.9b04556   
Abstract: The recently discovered two-dimensional magnetic insulator CrI3 is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk but an antiferromagnet in bilayer form, with its magnetic ordering amenable to external manipulations. Using the first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of the bilayer-CrI3/monolayer-TaSe2 van der Waals (vdW) heterostructure will induce spin-orbit torque and thereby drive the dynamics of magnetization on the first monolayer of CrI3 in direct contact with TaSe2. By combining the calculated complex angular dependence of spin-orbit torque with the Landau-Lifshitz-Gilbert equation for classical dynamics of magnetization, we demonstrate that current pulses can switch the direction of magnetization on the first monolayer to become parallel to that of the second monolayer, thereby converting CrI3 from antiferromagnet to ferromagnet while not requiring any external magnetic field. We explain the mechanism of this reversible current-driven nonequilibrium phase transition by showing that first monolayer of CrI3 carries current due to evanescent wave functions injected by metallic transition metal dichalcogenide TaSe2, while concurrently acquiring strong spin-orbit coupling via such a proximity effect, whereas the second monolayer of CrI3 remains insulating. The transition can be detected by passing vertical read current through the vdW heterostructure, encapsulated by a bilayer of hexagonal boron nitride and sandwiched between graphite electrodes, where we find a tunneling magnetoresistance of ≃240%.
BibTeX:
@article{Dolui2020,
   title = {Proximity Spin-Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI3},
   author = {Dolui, Kapildeb and Petrović, Marko D. and Zollner, Klaus and Plecháč, Petr and Fabian, Jaroslav and Nikolić, Branislav K.},
  
   journal = {Nano letters},
  
   publisher = {NLM (Medline)},
   volume = {20},
   number = {4},
   pages = {2288--2295},
   year = {2020},
   keywords = {2D magnetic materials,first-principles quantum transport,spintronics,spin−orbit torque,van der Waals heterostructures},
  
   doi = {10.1021/acs.nanolett.9b04556},
  
}
Mi Mi Dong, Guang Ping Zhang, Zi Qun Wang, Zong Liang Li, Ming Lang Wang, Chuan Kui Wang & Xiao Xiao Fu, Pervasive Ohmic contacts of monolayer 4-hT2 graphdiyne transistors, Nanotechnology, Vol. 31(22), pp. 225705 (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6528/ab713c   
Abstract: Monolayer (ML) graphdiyne, a two-dimensional semiconductor with appropriate band gap and high carrier mobility, is a promising candidate for channel material in field effect transistors (FETs). Using density functional theory combined with non-equilibrium Green's function method, we systematically investigate the contact and transport properties of graphdiyne FETs with various electrodes, including metals (Cu, Au, Ni, Al and Ag) and MXenes (Cr2C, Ta2C and V2C). Strong interaction can be found between ML graphdiyne and the Cu, Ni and MXenes electrodes with indistinguishable band structure of ML graphdiyne, while weak or medium interaction exists in the contacts of ML graphdiyne and the Au, Al and Ag electrodes where the band structure of ML graphdiyne remains intact. Despite the different contact interactions, Ohmic contacts are generated with all considered electrode materials owing to the weak Fermi level pinning of graphdiyne. The linear I-V characteristic curve verifies the Ohmic contact between Au electrode and graphdiyne ultimately. The theoretically calculated Schottky barrier heights of graphdiyne with Cu electrode are consistent with the available experimental data. Our calculation suggests that graphdiyne is an excellent channel material of FETs forming desired Ohmic contacts with wide-ranging electrodes and thus is promising to fabricate high performance FETs.
BibTeX:
@article{Dong2020,
   title = {Pervasive Ohmic contacts of monolayer 4-hT2 graphdiyne transistors},
   author = {Dong, Mi Mi and Zhang, Guang Ping and Wang, Zi Qun and Li, Zong Liang and Wang, Ming Lang and Wang, Chuan Kui and Fu, Xiao Xiao},
  
   journal = {Nanotechnology},
  
   publisher = {IOP Publishing},
   volume = {31},
   number = {22},
   pages = {225705},
   year = {2020},
  
  
   doi = {10.1088/1361-6528/ab713c},
  
}
Prabhat Kumar Dubey, Nivasan Yogeswaran, Fengyuan Liu, Anastasios Vilouras, Brajesh Kumar Kaushik & Ravinder Dahiya, Monolayer MoSe₂-Based Tunneling Field Effect Transistor for Ultrasensitive Strain Sensing, IEEE Transactions on Electron Devices, pp. 1--7 (2020)
Abstract    BibTeX    DOI: 10.1109/ted.2020.2982732   
Abstract: This article presents a detailed investigation of the impact of mechanical strain on transition metal dichalcogenide (TMD) material-based tunneling field-effect transistor (TFET). First, the impact of mechanical strain on material parameters of MoSe 2 is calculated using the first principle of density functional theory (DFT) under meta-generalized gradient approximation (MGGA). The device performance of the TMD TFET has been studied by solving the self-consistent 3-D Poisson and Schrodinger equations in nonequilibrium Green's function (NEGF) framework. The results demonstrate that both $I_backslashscriptscriptstyle backslashrm ON$ and $I_backslashscriptscriptstyle backslashrm OFF$ increase with uniaxial tensile strain, however the change in $I_backslashscriptscriptstyle backslashrm ON/I_backslashscriptscriptstyle backslashrm OFF$ ratio remains small. This strain-dependent performance change in TMD TFET has been utilized to design an ultrasensitive strain sensor. The device shows a sensitivity ( $backslashDelta I_backslashtext DS/I_backslashtext DS$ ) of 3.61 for a strain of 2%. Due to the high sensitivity to the strain, these results show the potential of using MoSe 2 TFET as a flexible strain sensor. Furthermore, the strained TFET is analyzed for backend circuit performance. It is observed that the speed and energy efficiency of ten-stage inverter chain based on controlled strain improve substantially in comparison to unstrained TFETs.
BibTeX:
@article{Dubey2020,
   title = {Monolayer MoSe₂-Based Tunneling Field Effect Transistor for Ultrasensitive Strain Sensing},
   author = {Dubey, Prabhat Kumar and Yogeswaran, Nivasan and Liu, Fengyuan and Vilouras, Anastasios and Kaushik, Brajesh Kumar and Dahiya, Ravinder},
  
   journal = {IEEE Transactions on Electron Devices},
  
   publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
  
  
   pages = {1--7},
   year = {2020},
   keywords = {Capacitive sensors,Performance evaluation,Photonic band gap,Strain,TFETs,Tunneling},
  
   doi = {10.1109/ted.2020.2982732},
  
}
Diana Dulić, Alfredo Rates, Edison Castro, Jacqueline Labra-Muñoz, Daniel Aravena, Alvaro Etcheverry-Berrios, Daniel Riba-López, Eliseo Ruiz, Núria Aliaga-Alcalde, Monica Soler, Luis Echegoyen & Herre S.J. Van Der Zant, Single-Molecule Transport of Fullerene-Based Curcuminoids, Journal of Physical Chemistry C, Vol. 124(4), pp. 2698--2704 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.9b10166   
Abstract: We present experimental and theoretical studies of single-molecule conductance through nonplanar fullerocurcuminoid molecular dyads in ambient conditions using the mechanically controllable break junction technique. We show that molecular dyads with bare fullerenes form configurations with conductance features related to different transport channels within the molecules, as identified with filtering and clustering methods. The primary channel corresponds to charge transport through the methylthio-terminated backbone. Additional low-conductance channels involve one backbone side and the fullerene. In fullerenes with four additional equatorial diethyl malonate groups attached to them, the latter transport pathway is blocked. Density functional theory calculations corroborate the experimental observations. In combination with nonequilibrium green functions, the conductance values of the fullerocurcuminoid backbones are found to be similar to those of a planar curcuminoid molecule without a fullerene attached. In the nonplanar fullerocurcuminoid systems, the highest-conductance peak occurs partly through space, compensating for the charge delocalization loss present in the curcuminoid system.
BibTeX:
@article{Dulic2020,
   title = {Single-Molecule Transport of Fullerene-Based Curcuminoids},
   author = {Dulić, Diana and Rates, Alfredo and Castro, Edison and Labra-Muñoz, Jacqueline and Aravena, Daniel and Etcheverry-Berrios, Alvaro and Riba-López, Daniel and Ruiz, Eliseo and Aliaga-Alcalde, Núria and Soler, Monica and Echegoyen, Luis and Van Der Zant, Herre S.J.},
  
   journal = {Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {124},
   number = {4},
   pages = {2698--2704},
   year = {2020},
  
  
   doi = {10.1021/acs.jpcc.9b10166},
  
}
Sheng-Ting Fan, Yun-Wen Chen & C.W. Liu, Strain effect on the stability in ferroelectric HfO 2 simulated by first-principles calculations, Journal of Physics D: Applied Physics, Vol. 53(23), pp. 23LT01 (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6463/ab7fd4   
Abstract: The strain effect on the phase stability of bulk HfO2 is theoretically investigated with the density functional calculations. The origin of the ferroelectric (FE) characteristic in HfO2 is considered to be the formation of a non-centrosymmetric polar orthorhombic (PO) phase. The centrosymmetric nonpolar orthorhombic (O) phase is an antiferroelectric (AFE) structure, which has a smaller energy than PO-phase at unstrained condition. Applied biaxial strain can manipulate the relative stability among phases and also the ferroelectricity. Compressive strain is favored to transform HfO2 from monoclinic to PO-phase. The PO-phase HfO2 possesses the ferroelectricity with the remnant polarization of 66 µC/cm2 and the energy barrier of 70 meV/atom for the polarization switching from up to down. Tensile strain is found out to raise the relative energy of AFE state with respect to FE state. Furthermore, the Al doping in HfO2 could lower the energy barrier for polarization switching and also enhance the population of PO-phase.
BibTeX:
@article{Fan2020,
   title = {Strain effect on the stability in ferroelectric HfO 2 simulated by first-principles calculations},
   author = {Fan, Sheng-Ting and Chen, Yun-Wen and Liu, C W},
  
   journal = {Journal of Physics D: Applied Physics},
  
   publisher = {IOP Publishing},
   volume = {53},
   number = {23},
   pages = {23LT01},
   year = {2020},
  
  
   doi = {10.1088/1361-6463/ab7fd4},
  
}
Sheng-Ting Fan, Yun-Wen Chen, Pin-Shiang Chen & C.W. Liu, Ab Initio Study on Tuning the Ferroelectricity of Orthorhombic HfO 2, pp. 92--93 (2020)
Abstract    BibTeX    DOI: 10.1109/vlsi-tsa48913.2020.9203682   
Abstract: The origin of the ferroelectricity in HfO 2 is considered to be the formation of the non-centrosymmetric polar orthorhombic phase. The double-well energy landscape as a function of the polarization for orthorhombic HfO 2 is obtained using density functional computations. Our calculation shows that the orthorhombic HfO 2 has the remnant polarization of 66.25μC cm −2 and a barrier height of 77.4 meV atom −1 for polarization switching. Two methods (doping with Zr and applying biaxial strain) are theoretically investigated to adjust the ferroelectricity of the orthorhombic HfO 2 . Moreover, both single- and double-domain HfO 2 structures are calculated and discussed in this work. We found the ferroelectricity of HfO 2 could be stabilized under tensile strain. Published in: 2020 International Symposium on VLSI Techno
BibTeX:
@inproceedings{Fan2020a,
   title = {Ab Initio Study on Tuning the Ferroelectricity of Orthorhombic HfO 2},
   author = {Fan, Sheng-Ting and Chen, Yun-Wen and Chen, Pin-Shiang and Liu, C. W.},
  
  
  
   publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
  
  
   pages = {92--93},
   year = {2020},
  
  
   doi = {10.1109/vlsi-tsa48913.2020.9203682},
  
}
Dong Fan, Shaohua Lu, Chengke Chen, Meiyan Jiang, Xiao Li & Xiaojun Hu, Versatile two-dimensional boron monosulfide polymorphs with tunable bandgaps and superconducting properties, Applied Physics Letters, Vol. 117(1), pp. 013103 (2020)
Abstract    BibTeX    DOI: 10.1063/5.0006059    URL: http://aip.scitation.org/doi/10.1063/5.0006059   
Abstract: The typical two-dimensional semiconductors, group IIIA chalcogenides, have garnered tremendous interest for their outstanding electronic, mechanical, and chemical properties. However, so far, there have been rare reports on boron monosulfides (BS) binary material. Here, four two-dimensional BS sheets, namely, the α-, β-, γ-, and δ-BS sheets, are proposed and discussed from first principles calculations. State-of-the-art calculations reveal all these structures are thermally and dynamically stable, indicating the potential for experimental synthesis. Specifically, for α-BS, it has a calculated exfoliation energy of 0.96 J m-2, suggesting that the preparation of α-BS is feasible by the exfoliation of bulk rhombohedral-BS. Our results show that α-, β-, and γ-BS are semiconductors, whereas δ-BS is a metallic system. Remarkably, our calculations indicate that δ-BS is a superconductor with a large electron-phonon coupling (λ ≈ 1.51), leading to a high superconducting critical temperature (Tc ≈ 21.56 K), which is the interesting property with intrinsic superconducting among all two-dimensional group IIIA chalcogenides. The potential of semiconducting BS monolayers as the gas-sensor or thermoelectric materials is also demonstrated.
BibTeX:
@article{Fan2020b,
   title = {Versatile two-dimensional boron monosulfide polymorphs with tunable bandgaps and superconducting properties},
   author = {Fan, Dong and Lu, Shaohua and Chen, Chengke and Jiang, Meiyan and Li, Xiao and Hu, Xiaojun},
  
   journal = {Applied Physics Letters},
  
   publisher = {American Institute of Physics Inc.},
   volume = {117},
   number = {1},
   pages = {013103},
   year = {2020},
  
  
   doi = {10.1063/5.0006059},
   url = {http://aip.scitation.org/doi/10.1063/5.0006059},
}
Zhenyuan Fang, Yajie Bai, Longhua Li, Di Li, Yuanyong Huang, Ruijie Chen, Weiqiang Fan & Weidong Shi, In situ constructing intramolecular ternary homojunction of carbon nitride for efficient photoinduced molecular oxygen activation and hydrogen evolution, Nano Energy, Vol. 75 pp. 104865 (2020)
Abstract    BibTeX    DOI: 10.1016/j.nanoen.2020.104865   
Abstract: Polymeric semiconductors potentially rich in Frenkel excitons are booming in photocatalysis, but most of them only show moderate performance in hydrogen evolution and molecular oxygen activation due to the sluggish electron−hole pair dissociation and charge transfer dynamics. Herein, a novel design of intramolecular g–C3N4–based ternary homojunction is established via one step KSCN/NH4Cl-assisted ionothermal route. The integrated theoretical calculations and experimental results disclose that such a unique ternary structure not only dramatically expedite intralayer exciton splitting and interface charge transfer but also greatly reduce backward charge recombination through the arrangement of HOMO/LUMO levels and consequent internal electric field. As a result, the optimal sample exhibits remarkable enhancements in oxygen (O2) reduction to hydroxyl radicals (•OH), and water splitting with H2 evolution rate (3806.5 μmol h−1 g−1) about 17.8 times higher than that of unmodified melon outperforming most functionalized g-C3N4 and heterojunctions reported thus far. Our study highlights the rational design of chemical structures to modulate the excitonic features and charge-transfer properties of polymeric semiconductors for efficient solar energy utilization.
BibTeX:
@article{Fang2020,
   title = {In situ constructing intramolecular ternary homojunction of carbon nitride for efficient photoinduced molecular oxygen activation and hydrogen evolution},
   author = {Fang, Zhenyuan and Bai, Yajie and Li, Longhua and Li, Di and Huang, Yuanyong and Chen, Ruijie and Fan, Weiqiang and Shi, Weidong},
  
   journal = {Nano Energy},
  
   publisher = {Elsevier Ltd},
   volume = {75},
  
   pages = {104865},
   year = {2020},
   keywords = {Carbon nitride,Charge transfer,Exciton splitting,Hydroxyl radical production,Intramolecular homojunction,Photocatalytic hydrogen evolution},
  
   doi = {10.1016/j.nanoen.2020.104865},
  
}
Xiao Xiao Fu, Yue Niu, Ze Wen Hao, Mi Mi Dong & Chuan Kui Wang, Surface decoration of phosphorene nanoribbons with 4d transition metal atoms for spintronics, Physical Chemistry Chemical Physics, Vol. 22(28), pp. 16063--16071 (2020)
Abstract    BibTeX    DOI: 10.1039/d0cp02101f    URL: https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02101f https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02101f   
Abstract: The recent production of phosphorene nanoribbons provides a platform for designing phosphorene-based high-speed electronic devices. Introducing a magnetic moment to phosphorene nanoribbons for spintronics application is attractive. Based on density functional theory combined with the non-equilibrium Green's function method, the electronic, magnetic and spin-polarized transport properties of phosphorene nanoribbons modified by adsorption and substitutional doping of 4d transition metal atoms (Y, Zr, Nb and Mo) are investigated systematically. The results show that both the adsorption and the doping of 4d transition metal atoms can introduce a magnetic moment into phosphorene nanoribbons, except the Y- and Nb-doping cases. The adsorption shows superior performance in terms of modulating the electronic and magnetic properties of phosphorene nanoribbons compared to substitutional doping, exhibiting higher spin polarization near the Fermi level with a narrower band gap. This discrepancy originates from the different electronic redistribution in the adsorption and doping situations. Furthermore, the nanoribbons with adsorbed 4d transition metal atoms exhibit excellent spin-polarized transport properties: a giant magnetoresistance ratio of the Mo-adsorbed nanoribbon reaches over 108 under low bias; the Y-Mo-adsorbed nanoribbons with parallel spin configurations show a spin filtering effect of about 100% with the bias larger than 0.1 V, and those with antiparallel spin configurations exhibit a dual spin filtering effect in an applied bias range of (-0.2 V, 0.2 V). Our results demonstrate that 4d-transition-metal-atom adsorption is a favourable approach to modify the electronic, magnetic and transport properties of phosphorene nanoribbons, thus providing a reference for the rational design of spintronic devices based on phosphorene nanoribbons.
BibTeX:
@article{Fu2020,
   title = {Surface decoration of phosphorene nanoribbons with 4d transition metal atoms for spintronics},
   author = {Fu, Xiao Xiao and Niu, Yue and Hao, Ze Wen and Dong, Mi Mi and Wang, Chuan Kui},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry},
   volume = {22},
   number = {28},
   pages = {16063--16071},
   year = {2020},
  
  
   doi = {10.1039/d0cp02101f},
   url = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02101f https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp02101f},
}
Florian Fuchs, Muhammad Bilal Khan, Dipjyoti Deb, Darius Pohl, Jörg Schuster, Walter M. Weber, Uwe Mühle, Markus Löffler, Yordan M. Georgiev, Artur Erbe & Sibylle Gemming, Formation and crystallographic orientation of NiSi2-Si interfaces, Journal of Applied Physics, Vol. 128(8), pp. 085301 (2020)
Abstract    BibTeX    DOI: 10.1063/1.5143122    URL: http://aip.scitation.org/doi/10.1063/1.5143122   
Abstract: The transport properties of novel device architectures depend strongly on the morphology and the quality of the interface between contact and channel materials. In silicon nanowires with nickel silicide contacts, NiSi 2-Si interfaces are particularly important as NiSi 2 is often found as the phase adjacent to the silicide-silicon interface during and after the silicidation. The interface orientation of these NiSi 2-Si interfaces as well as the ability to create abrupt and flat interfaces, ultimately with atomic sharpness, is essential for the properties of diverse emerging device concepts. We present a combined experimental and theoretical study on NiSi 2-Si interfaces. Interfaces in silicon nanowires were fabricated using silicidation and characterized by high-resolution (scanning) transmission electron microscopy. It is found that 111 interfaces occur in 〈110»nanowires. A tilted interface and an arrow-shaped interface are observed, which depends on the nanowire diameter. We have further modeled NiSi 2-Si interfaces by density functional theory. Different crystallographic orientations and interface variations, e.g., due to interface reconstruction, are compared with respect to interface energy densities. The 111 interface is energetically most favorable, which explains the experimental observations. Possible ways to control the interface type are discussed.
BibTeX:
@article{Fuchs2020,
   title = {Formation and crystallographic orientation of NiSi2-Si interfaces},
   author = {Fuchs, Florian and Bilal Khan, Muhammad and Deb, Dipjyoti and Pohl, Darius and Schuster, Jörg and Weber, Walter M. and Mühle, Uwe and Löffler, Markus and Georgiev, Yordan M. and Erbe, Artur and Gemming, Sibylle},
  
   journal = {Journal of Applied Physics},
  
   publisher = {American Institute of Physics Inc.},
   volume = {128},
   number = {8},
   pages = {085301},
   year = {2020},
  
  
   doi = {10.1063/1.5143122},
   url = {http://aip.scitation.org/doi/10.1063/1.5143122},
}
Shengnan Gao, Zhaodi Yang, Yuxiu Wang, Guiling Zhang & Yangyang Hu, Spin-Polarized Transport and Optoelectronic Properties of a Novel-Designed Architecture with a Porphyrin-Based Wheel and Organometallic Multidecker Sandwich Complex-Based Axle, JOM, pp. 1--11 (2020)
Abstract    BibTeX    DOI: 10.1007/s11837-020-04153-0    URL: http://link.springer.com/10.1007/s11837-020-04153-0   
Abstract: A novel “wheel-and-axle” architecture (c-P6)m/(FeBz)n, with (c-P6) denoting the wheel formed by six porphyrin-based segments and (FeBz)n the axle formed by the 1D iron benzene multidecker complex, is designed, and its electronic structure, transport property, and linear photoresponse are investigated. (c-P6)m/(FeBz)n shows a spin-polarized transport property. The spin filter efficiency of (c-P6)m/(FeBz)n can be textgreater 90%, suggesting it is a very good candidate for spin filters. Furthermore, a distinct NDR feature is observed for (c-P6)m/(FeBz)n so it is can be used for making electronic switches and oscillators. Under linear light, both the wheel and axle of (c-P6)m/(FeBz)n exhibit a distinct polarized photoresponse character. The magnitude of the photoresponse can be tuned by the photon energy or by the l bias voltage. An off–on–off switch is observed within the considered photon energy range, showing potential application for optical switches. All these fascinating properties of (c-P6)m/(FeBz)n make the new 1D material especially attractive for electronic and optoelectronic devices.
BibTeX:
@article{Gao2020,
   title = {Spin-Polarized Transport and Optoelectronic Properties of a Novel-Designed Architecture with a Porphyrin-Based Wheel and Organometallic Multidecker Sandwich Complex-Based Axle},
   author = {Gao, Shengnan and Yang, Zhaodi and Wang, Yuxiu and Zhang, Guiling and Hu, Yangyang},
  
   journal = {JOM},
  
   publisher = {Springer Science and Business Media LLC},
  
  
   pages = {1--11},
   year = {2020},
   keywords = {Chemistry/Food Science,Earth Sciences,Engineering,Environment,Physics,general},
  
   doi = {10.1007/s11837-020-04153-0},
   url = {http://link.springer.com/10.1007/s11837-020-04153-0},
}
Junsen Gao & Manisha Gupta, Titanium disulfide as Schottky/ohmic contact for monolayer molybdenum disulfide, npj 2D Materials and Applications, Vol. 4(1), pp. 1--9 (2020)
Abstract    BibTeX    DOI: 10.1038/s41699-020-00161-5    URL: https://doi.org/10.1038/s41699-020-00161-5   
Abstract: 2D semiconductors like Molybdenum disulfide (MoS2) still have issues in forming good metal electrode (Schottky and Ohmic) especially for mono layer (ML) to few layers thick due to strain and metallization issues. Here, we explore a 2D semi-metal, titanium disulfide (TiS2), for making different types of contacts with ML MoS2 using density functional theory (DFT). It is observed that ML TiS2 induces ML MoS2 to become p-type with a doping density of 3.85 × 1017 cm−3 which becomes larger with thicker TiS2. Thus, TiS2 can thus be utilized as a variable contact material ohmic if the MoS2 is p-type and as Schottky if the MoS2 is n-type with a Schottky barrier height ranging from 0.3 to 1.35 eV. One of the important results from the study is that compared to a traditional metal–MoS2 in a TiS2–MoS2 contact the bandgap is preserved where in contrast, a traditional metal contact metalizes the monolayer MoS2 and fill its bandgap with states. Hence, a clear path forward to make pristine contacts is to use 2D semi-metals in conjunction with 2D semiconductors.
BibTeX:
@article{Gao2020a,
   title = {Titanium disulfide as Schottky/ohmic contact for monolayer molybdenum disulfide},
   author = {Gao, Junsen and Gupta, Manisha},
  
   journal = {npj 2D Materials and Applications},
  
   publisher = {Nature Research},
   volume = {4},
   number = {1},
   pages = {1--9},
   year = {2020},
   keywords = {Electronic devices,Two,dimensional materials},
  
   doi = {10.1038/s41699-020-00161-5},
   url = {https://doi.org/10.1038/s41699-020-00161-5},
}
Sadegh Ghaderzadeh, Mahdi Ghorbani-Asl, Silvan Kretschmer, Gregor Hlawacek & Arkady V. Krasheninnikov, Channeling effects in gold nanoclusters under He ion irradiation: Insights from molecular dynamics simulations, Nanotechnology, Vol. 31(3), (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6528/ab4847    URL: https://doi.org/10.1088/1361-6528/ab4847   
Abstract: The interpretation of helium ion microscopy (HIM) images of crystalline metal clusters requires microscopic understanding of the effects of He ion irradiation on the system, including energy deposition and associated heating, as well as channeling patterns. While channeling in bulk metals has been studied at length, there is no quantitative data for small clusters. We carry out molecular dynamics simulations to investigate the behavior of gold nanoparticles with diameters of 5-15 nm under 30 keV He ion irradiation. We show that impacts of the ions can give rise to substantial heating of the clusters through deposition of energy into electronic degrees of freedom, but it does not affect channeling, as clusters cool down between consecutive impact of the ions under typical imaging conditions. At the same time, high temperatures and small cluster sizes should give rise to fast annealing of defects so that the system remains crystalline. Our results show that ion-channeling occurs not only in the principal low-index, but also in the intermediate directions. The strengths of different channels are specified, and their correlations with sputtering-yield and damage production is discussed, along with size-dependence of these properties. The effects of planar defects, such as stacking faults on channeling were also investigated. Finally, we discuss the implications of our results for the analysis of HIM images of metal clusters.
BibTeX:
@article{Ghaderzadeh2020,
   title = {Channeling effects in gold nanoclusters under He ion irradiation: Insights from molecular dynamics simulations},
   author = {Ghaderzadeh, Sadegh and Ghorbani-Asl, Mahdi and Kretschmer, Silvan and Hlawacek, Gregor and Krasheninnikov, Arkady V},
  
   journal = {Nanotechnology},
  
  
   volume = {31},
   number = {3},
  
   year = {2020},
   keywords = {Channeling,Gold nanostructures,Helium ion microscope,Ion irradiation,Sputtering-yield},
  
   doi = {10.1088/1361-6528/ab4847},
   url = {https://doi.org/10.1088/1361-6528/ab4847},
}
Sadegh Ghaderzadeh, Vladimir Ladygin, Mahdi Ghorbani-Asl, Gregor Hlawacek, Marika Schleberger & Arkady V. Krasheninnikov, Freestanding and Supported MoS2Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations, ACS Applied Materials and Interfaces, Vol. 12(33), pp. 37454--37463 (2020)
Abstract    BibTeX    DOI: 10.1021/acsami.0c09255    URL: https://dx.doi.org/10.1021/acsami.0c09255   
Abstract: Two-dimensional (2D) materials with nanometer-size holes are promising systems for DNA sequencing, water purification, and molecule selection/separation. However, controllable creation of holes with uniform sizes and shapes is still a challenge, especially when the 2D material consists of several atomic layers as, e.g., MoS2, the archetypical transition metal dichalcogenide. We use analytical potential molecular dynamics simulations to study the response of 2D MoS2 to cluster irradiation. We model both freestanding and supported sheets and assess the amount of damage created in MoS2 by the impacts of noble gas clusters in a wide range of cluster energies and incident angles. We show that cluster irradiation can be used to produce uniform holes in 2D MoS2 with the diameter being dependent on cluster size and energy. Energetic clusters can also be used to displace sulfur atoms preferentially from either top or bottom layers of S atoms in MoS2 and also clean the surface of MoS2 sheets from adsorbents. Our results for MoS2, which should be relevant to other 2D transition metal dichalcogenides, suggest new routes toward cluster beam engineering of devices based on 2D inorganic materials.
BibTeX:
@article{Ghaderzadeh2020a,
   title = {Freestanding and Supported MoS2Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations},
   author = {Ghaderzadeh, Sadegh and Ladygin, Vladimir and Ghorbani-Asl, Mahdi and Hlawacek, Gregor and Schleberger, Marika and Krasheninnikov, Arkady V.},
  
   journal = {ACS Applied Materials and Interfaces},
  
   publisher = {American Chemical Society},
   volume = {12},
   number = {33},
   pages = {37454--37463},
   year = {2020},
   keywords = {MoS2,atomistic simulations,cluster irradiation,pore formation,sputtering yield,two-dimensional materials},
  
   doi = {10.1021/acsami.0c09255},
   url = {https://dx.doi.org/10.1021/acsami.0c09255},
}
Iulian Gherasoiu, Kin Man Yu, Huseyin Ekinci, Bo Cui, Michael Hawkridge, Vladimir Kuryatkov, Matthew Gaddy, Sergey A. Nikishin & Wladek Walukiewicz, Synthesis of New Nitride Alloys with Mg by Plasma-Assisted Molecular Beam Epitaxy, Physica Status Solidi (B) Basic Research, Vol. 257(9), (2020)
Abstract    BibTeX    DOI: 10.1002/pssb.202000122   
Abstract: A great deal of work is currently devoted to the development of new semiconductor alloys that can expand the range of material properties and device applications. Although group-III nitride alloys are attractive materials owing to the wide range of tunable direct bandgaps and other suitable properties, the material choices are limited to only a few binary and ternary alloys. This situation is due in part to the limitations of the conventional deposition methods, such as chemical vapor deposition, requiring high temperature and high pressure to synthesize a wider range of metastable alloys. In this context, the synthesis of previously unreported quaternary nitride alloys including Mg—(InGaMg)N—is presented. These alloys, with a tunable bandgap and good crystallinity, extend the group of the materials that may be suitable for the fabrication of optoelectronic devices. The method is based on the conventional plasma-assisted molecular beam epitaxy (PA-MBE), using a flux-modulation technique to enable the incorporation of all elements reaching the growth surface. In addition to detailed experimental characterization of structural and optical properties of the Mg containing nitride alloys, computations on their electronic band structures are also carried out.
BibTeX:
@article{Gherasoiu2020,
   title = {Synthesis of New Nitride Alloys with Mg by Plasma-Assisted Molecular Beam Epitaxy},
   author = {Gherasoiu, Iulian and Man Yu, Kin and Ekinci, Huseyin and Cui, Bo and Hawkridge, Michael and Kuryatkov, Vladimir and Gaddy, Matthew and Nikishin, Sergey A. and Walukiewicz, Wladek},
  
   journal = {Physica Status Solidi (B) Basic Research},
  
   publisher = {Wiley-VCH Verlag},
   volume = {257},
   number = {9},
  
   year = {2020},
   keywords = {(InGaMg)N,band modeling,nitride alloys,plasma-assisted molecular beam epitaxy},
  
   doi = {10.1002/pssb.202000122},
  
}
Farzan Gity, P.K. Hurley & Lida Ansari, Schottky-Junction TMD-Based Monomaterial Field-Effect Transistor, ECS Meeting Abstracts, Vol. MA2020-01(10), pp. 860--860 (2020)
Abstract    BibTeX    DOI: 10.1149/ma2020-0110860mtgabs    URL: https://iopscience.iop.org/article/10.1149/MA2020-0110860mtgabs   
Abstract: Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted extensive interest as this class of layered materials exhibit electronic properties from semimetals to semiconductors. In addition, their properties may significantly change when moving from bulk to ultra-thin films due to strong spin-orbit coupling (SOC) [1-3]. These properties open up new opportunities in bandgap engineering for future electronic and photonic devices. Our recent study of platinum diselenide (PtSe2) films demonstrates that PtSe2 has distinct thickness-dependent electronic structures and physical properties [4]. Although the bulk crystal is a semimetal with an indirect overlap of the conduction and valence bands, monolayer PtSe2 has been revealed to be a semiconductor [4-6]. The possibility of making semimetal hetero-dimensional junctions with uniform chemical bonding at the interface promises the possibility of fabricating ideal Schottky barriers closely mirroring the behaviour of an ideal junction [7,8]. As a result, it is proposed to consider 'thick' (semimetallic) PtSe2 as the source and drain contact regions and 'thin' (semiconducting) PtSe2 region as the channel (gated) region. The electronic structure of the PtSe2-based Schottky barrier transistor is determined based on density functional theory (DFT). The DFT Hamiltonian is used to determine electrode self-energies to describe 'semi-infinite' electrodes achieved by periodic extension of the 3D semimetallic and the 2D semiconducting regions at distances away from the junctions, implemented in the Atomistix ToolKit (ATK) [9,10]. An explicit device region encompassing the junction regions is then treated by adding the energy-dependent complex self-energies to the device region Hamiltonian. Including the self-energies explicitly opens the system by application of the boundary conditions suitable for non-equilibrium Green's function (NEGF) using the self-energies calculated for semi-infinite electrodes. In directions parallel to the interface, periodic boundary conditions are applied leading to a 3D region in direct contact to a 2D thin film (see Fig. 1(a)). This structure is expected to improve the contact resistance. This structure could also be beneficial for the performance of short-channel devices due to the resonance states originated at the thick-thin interface [8]. Based on the semimetal-to-semiconductor transition, where the value of the induced gap is controlled by varying the film thickness, a Schottky barrier transistor is designed. Ab-initio calculations combined with the NEGF formalism for charge transport determine the device current-voltage characteristics. Output characteristic of a back-gated structure (inset of Fig. 1(b)) shows that the proposed device is OFF at VGS = -0.5 V while at VGS = 1.5 V it is at ON state with ION/IOFF textgreater 108. This current modulation confirms the potential application of such monomaterial field effect transistor with no doping for low-power electronics. In this study, we are also investigating the energy resolved local density of states (LDoS) and charge transfer at the semimetal-gated region interface which provides insight into the physics of the performance of the devices. Another advantage of the proposed FET structure is that it does not require any doping at any of the thick (metallic) or thin (channel) regions, which makes the fabrication considerably more feasible. However, vacancies have shown to influence the band structure [4]; hence, such point defects are considered in the structure, and their impact on the device performance will be presented.
BibTeX:
@article{Gity2020,
   title = {Schottky-Junction TMD-Based Monomaterial Field-Effect Transistor},
   author = {Gity, Farzan and Hurley, P. K. and Ansari, Lida},
  
   journal = {ECS Meeting Abstracts},
  
   publisher = {The Electrochemical Society},
   volume = {MA2020-01},
   number = {10},
   pages = {860--860},
   year = {2020},
  
  
   doi = {10.1149/ma2020-0110860mtgabs},
   url = {https://iopscience.iop.org/article/10.1149/MA2020-0110860mtgabs},
}
Tue Gunst, Daniele Stradi & Anders Blom, Identification of zirconia and hafnia crystalline phases by optical spectroscopy from first-principles, Vol. 11467 pp. 7 (2020)
Abstract    BibTeX    DOI: 10.1117/12.2568807    URL: https://www.spiedigitallibrary.org/conference-proceedings-of-spie/11467/2568807/Identification-of-zirconia-and-hafnia-crystalline-phases-by-optical-spectroscopy/10.1117/12.2568807.full   
Abstract: textcopyright COPYRIGHT SPIE. Downloading of the abstract is permitted for personal use only. Recent observations of ferroelectricity in mixed hafnia and zirconia thin films have been surprising, since the bulk crystal phases of the individual materials are non-polar in the absence of applied electric fields. The ferroelec- tricity can be traced back to a metastable, polar orthorhombic phase, which however is nearly indistinguishable from the tetragonal phase in grazing incidence X-ray diffraction. This indicates that better tools for optical characterization and identification of thin film crystalline phases are needed. Here we describe a first-principles methodology for obtaining a collection of optical properties such as the dielectric and electro-optical tensors, as well as infrared and Raman spectra. We illustrate how these can be used to guide material characterization of thin film dielectrics, by identifying distinct fingerprint signatures for each phase, which potentially can be used for real-space identification and characterization of ferroelectric regions.
BibTeX:
@inproceedings{Gunst2020,
   title = {Identification of zirconia and hafnia crystalline phases by optical spectroscopy from first-principles},
   author = {Gunst, Tue and Stradi, Daniele and Blom, Anders},
   booktitle = {Nanoengineering: Fabrication, Properties, Optics, Thin Films, and Devices XVII},
  
   editor = {Park, Wounjhang and Attias, André-Jean and Panchapakesan, Balaji},
   publisher = {SPIE},
   volume = {11467},
  
   pages = {7},
   year = {2020},
   keywords = {Ferroelectrics,Nanomaterials,Optical spectroscopy for material characterization,Theoretical simulations of optical properties,Thin films},
  
   doi = {10.1117/12.2568807},
   url = {https://www.spiedigitallibrary.org/conference-proceedings-of-spie/11467/2568807/Identification-of-zirconia-and-hafnia-crystalline-phases-by-optical-spectroscopy/10.1117/12.2568807.full},
}
Caixia Guo, Tianxing Wang, Congxin Xia, Fang Wang & Yufang Liu, Tunable transport characteristics of armchair phosphorene nanoribbons based three-terminal devices by the channel length and gate dielectrics, Journal of Physics D: Applied Physics, (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6463/ab866f   
Abstract: Reported here is a first-principle study of the adsorption of four SF6 decomposition products on pristine arsenene and arsenene with Stone-Wales defects (SW). The results revealed that pristine arsenene exhibited high sensitivity and selectivity to SO2, and Stone-Wales defects enhanced the SO2-sensing performance. The presence of ambient O2, H2O, and SF6 only slightly affected the adsorption on both pristine and SW arsenene. We also investigated the effect of biaxial strain and an external electric field on the SO2 detection of SW arsenene. The SO2 adsorption strength on SW arsenene was drastically enhanced or weakened, depending on the direction of the electric field, which is desirable for realizing the ultra-sensitive adsorption and desorption of SO2.
BibTeX:
@article{Guo2020,
   title = {Tunable transport characteristics of armchair phosphorene nanoribbons based three-terminal devices by the channel length and gate dielectrics},
   author = {Guo, Caixia and Wang, Tianxing and Xia, Congxin and Wang, Fang and Liu, Yufang},
  
   journal = {Journal of Physics D: Applied Physics},
  
   publisher = {IOP Publishing},
  
  
  
   year = {2020},
   keywords = {ArseneneStone-wales defectFirst-principle studySO2},
  
   doi = {10.1088/1361-6463/ab866f},
  
}
Qiubo Guo, Shuang Li, Xuejun Liu, Haochen Lu, Xiaoqing Chang, Hongshen Zhang, Xiaohui Zhu, Qiuying Xia, Chenglin Yan & Hui Xia, Ultrastable Sodium–Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier, Advanced Science, pp. 1903246 (2020)
Abstract    BibTeX    DOI: 10.1002/advs.201903246    URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201903246   
Abstract: The formation of the soluble polysulfides (Na2Sn, 4 ≤ n ≤ 8) causes poor cycling performance for room temperature sodium–sulfur (RT Na–S) batteries. Moreover, the formation of insoluble polysulfides (Na2Sn, 2 ≤ n textless 4) can slow down the reaction kinetics and terminate the discharge reaction before it reaches the final product. In this work, coffee residue derived activated ultramicroporous coffee carbon (ACC) material loading with small sulfur molecules (S2–4) as cathode material for RT Na–S batteries is reported. The first principle calculations indicate the space confinement of the slit ultramicropores can effectively suppress the formation of polysulfides (Na2Sn, 2 ≤ n ≤ 8). Combining with in situ UV/vis spectroscopy measurements, one-step reaction RT Na–S batteries with Na2S as the only and final discharge product without polysulfides formation are demonstrated. As a result, the ultramicroporous carbon loaded with 40 wt% sulfur delivers a high reversible specific capacity of 1492 mAh g−1 at 0.1 C (1 C = 1675 mA g−1). When cycled at 1 C rate, the carbon–sulfur composite electrode exhibits almost no capacity fading after 2000 cycles with 100% coulombic efficiency, revealing excellent cycling stability and reversibility. The superb cycling stability and rate performance demonstrate ultramicropore confinement can be an effective strategy to develop high performance cathode for RT Na–S batteries.
BibTeX:
@article{Guo2020a,
   title = {Ultrastable Sodium–Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier},
   author = {Guo, Qiubo and Li, Shuang and Liu, Xuejun and Lu, Haochen and Chang, Xiaoqing and Zhang, Hongshen and Zhu, Xiaohui and Xia, Qiuying and Yan, Chenglin and Xia, Hui},
  
   journal = {Advanced Science},
  
   publisher = {John Wiley & Sons, Ltd},
  
  
   pages = {1903246},
   year = {2020},
   keywords = {insoluble polysulfides,low self‐discharge,room‐temperature sodium,sulfur batteries,ultramicropores,ultramicroporous coffee carbon},
  
   doi = {10.1002/advs.201903246},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201903246},
}
Yan Dong Guo, Jin Jie Wang, Hong Li Zeng, Yu Rong Yang, Xin Xin Xu & Xiao Hong Yan, Electrically precise control of the spin polarization of electronic transport at the single-molecule level, Physical Chemistry Chemical Physics, Vol. 22(30), pp. 17229--17235 (2020)
Abstract    BibTeX    DOI: 10.1039/d0cp01868f    URL: https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01868f https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01868f   
Abstract: Compared with the conventional magnetic means (such as ferromagnetic contacts), controlling a spin current by electrical methods could largely reduce the energy consumption and dimensions of nano-devices, which has become a focus of research in spintronics. Inspired by recent progress in the synthesis of an iron-based metal-organic nanostructure, we investigate the spin-dependent electronic transport of the molecule of Fe3-terpyridine-phenyl-phenyl-terpyridine-Fe3 (Fe3-TPPT-Fe3) through first-principles calculations, and propose a three-terminal device without ferromagnetics. By applying a gate voltage, not only the spin polarization can be switched between 100% and -100% to achieve a dual-spin filter, but also its fine regulation can be realized, where the transmission with any ratio of spin-up to spin-down electron numbers is achievable. Analysis shows that the particular transmission spectra are the key mechanism, where two peaks reside discretely on both sides of the Fermi level with opposite spins. Such a feature is found to be robust to the number of Fe atoms and TPPT chain length, suggesting that it is an intrinsic feature of such systems and very conducive to practical applications. The electrical control (such as an electric field) of spin polarization is realized at the single-molecule level, showing great application potential.
BibTeX:
@article{Guo2020b,
   title = {Electrically precise control of the spin polarization of electronic transport at the single-molecule level},
   author = {Guo, Yan Dong and Wang, Jin Jie and Zeng, Hong Li and Yang, Yu Rong and Xu, Xin Xin and Yan, Xiao Hong},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry},
   volume = {22},
   number = {30},
   pages = {17229--17235},
   year = {2020},
  
  
   doi = {10.1039/d0cp01868f},
   url = {https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01868f https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp01868f},
}
J.N. Han, Zhenhua Zhang, Zhiqiang Fan & R.L. Zhou, Magneto-electronics, transport properties and tuning effects of arsenene armchair nanotubes doped with transition metal atoms, Nanotechnology, (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6528/ab89d0   
Abstract: Recently, the arsenic monolayer has been successfully fabricated by micromechanical stripping. However, it is a non-magnetic semiconductor, including its derivatives. Here, we theoretically explore how to induce magnetism for arsenene armchair nanotubes (AsANTs) with a low-concentration TM (TM=Co, Y, Rh, Ni, Mo, Ru) atom doping, especially focusing on their structural stability, magneto-electronic property, carrier mobility, and the strain effects. The high stability of these doped tubes are confirmed by the calculated binding energy and formation energy as well as Forcite annealing molecular dynamics simulations. The AsANT can act as band-gap narrowed non-magnetic semiconductors or highly spin-polarized magnetic semiconductors (half- semiconductor or bipolar magnetic semiconductor) depending on TM types, suggesting different promising applications, such as developing infrared photodetectors with broadband detectionin or spintronic devices. The magnetic thermal stability beyond the room temperature is predicted for doped tubes. Furthermore, the carrier mobility of AsANTs can be tuned into a wide region by TM doping, but it is enhanced in most of cases. The carrier polarity and spin polarity of mobility can also clearly observed. Particularly, the applied strain can induce the rich magnetic phase transition among a half-semiconductor, half-metal, bipolar magnetic semiconductor, and nonmagnetic state, as well as the presented stepwise change of total magnetic moment between high magnetized and nonmagnetic states is highly desirable for engineering a mechanical switch, which can reversibly work between magnetism and demagnetism to control spin-polarized transport by applying strain.
BibTeX:
@article{Han2020,
   title = {Magneto-electronics, transport properties and tuning effects of arsenene armchair nanotubes doped with transition metal atoms},
   author = {Han, J N and Zhang, Zhenhua and Fan, Zhiqiang and Zhou, R.L},
  
   journal = {Nanotechnology},
  
   publisher = {IOP Publishing},
  
  
  
   year = {2020},
  
  
   doi = {10.1088/1361-6528/ab89d0},
  
}
Yong Han, Igor I. Slowing & James W. Evans, Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms, Journal of Chemical Physics, Vol. 153(12), pp. 124708 (2020)
Abstract    BibTeX    DOI: 10.1063/5.0021317    URL: http://aip.scitation.org/doi/10.1063/5.0021317   
Abstract: We compare the surface structure of linear nanopores in amorphous silica (a-SiO2) for different versions of "pore drilling"algorithms (where the pores are generated by the removal of atoms from the preformed bulk a-SiO2) and for "cylindrical resist"algorithms (where a-SiO2 is formed around a cylindrical exclusion region). After adding H to non-bridging O, the former often results in a moderate to high density of surface silanol groups, whereas the latter produces a low density. The silanol surface density for pore drilling can be lowered by a final dehydroxylation step, and that for the cylindrical resist approach can be increased by a final hydroxylation step. In this respect, the two classes of algorithms are complementary. We focus on the characterization of the chemical structure of the pore surface, decomposing the total silanol density into components corresponding to isolated and vicinal mono silanols and geminal silanols. The final dehyroxylation and hydroxylation steps can also be tuned to better align some of these populations with the target experimental values.
BibTeX:
@article{Han2020a,
   title = {Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms},
   author = {Han, Yong and Slowing, Igor I. and Evans, James W.},
  
   journal = {Journal of Chemical Physics},
  
   publisher = {American Institute of Physics Inc.},
   volume = {153},
   number = {12},
   pages = {124708},
   year = {2020},
  
  
   doi = {10.1063/5.0021317},
   url = {http://aip.scitation.org/doi/10.1063/5.0021317},
}
K. Haruna, Veena S. Kumar, Stevan Sanja J. Armaković, Stevan Sanja J. Armaković, Y. Sheena Mary, Renjith Thomas, Saheed A. Popoola, A.R. Almohammedi, M.S. Roxy & A.A. Al-Saadi, Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron, Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 228 pp. 117580 (2020)
Abstract    BibTeX    DOI: 10.1016/j.saa.2019.117580   
Abstract: A set of experimental and computational techniques have been applied for the understanding of fundamental spectroscopic and reactive properties of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (diuron) compound. Experimental techniques employed in this study encompassed spectroscopic characterization via IR and Raman approaches, while optical properties were studied by measurements of UV/Vis spectra. The thermogravimetric analysis was also studied in order to analyze the stability of diuron. Aside from the determination of reactive properties, DFT calculations on isolated molecules were also used to thoroughly visualize and analyze spectroscopic properties such as IR and UV/Vis. MD simulations were used in order to understand interactions with water, while periodic DFT calculations were used in order to analyze band structure and density of states of the diuron crystal structure. Since the crystal structure of diuron is known, it was used in order to extract the relevant molecular pairs and investigate interactions between them by DFT and symmetry adapted perturbation theory approaches (SAPT).
BibTeX:
@article{Haruna2020,
   title = {Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron},
   author = {Haruna, K. and Kumar, Veena S. and Armaković, Stevan Sanja J. and Armaković, Stevan Sanja J. and Mary, Y. Sheena and Thomas, Renjith and Popoola, Saheed A. and Almohammedi, A. R. and Roxy, M. S. and Al-Saadi, A. A.},
  
   journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
  
   publisher = {Elsevier B.V.},
   volume = {228},
  
   pages = {117580},
   year = {2020},
   keywords = {DFT,DSC/TGA,Diuron,FT-IR,FT-Raman,MD,SAPT},
  
   doi = {10.1016/j.saa.2019.117580},
  
}
Daisuke Hayashi, Yusuke Nakai, Haruka Kyakuno, Yasumitsu Miyata, Kazuhiro Yanagi & Yutaka Maniwa, Temperature dependence of the Seebeck coefficient for mixed semiconducting and metallic single-wall carbon nanotube bundles, Applied Physics Express, Vol. 13(1), (2020)
Abstract    BibTeX    DOI: 10.7567/1882-0786/ab547b    URL: https://doi.org/10.7567/1882-0786/ab547b   
Abstract: The temperature (T) dependence of the Seebeck coefficient (S) for single-wall carbon nanotube (SWCNT) bundles was systematically investigated as a function of the chemical potential (μ) through theoretical simulations employing non-equilibrium Green's function theory. The bundles were modeled as laterally aligned parallel circuits of semiconducting and metallic SWCNTs. The T dependence of S varied substantially with μ and with metallic SWCNT content. The calculated results semi-quantitatively reproduced the typical behavior observed experimentally for SWCNT films with chemical doping reported previously.
BibTeX:
@article{Hayashi2020,
   title = {Temperature dependence of the Seebeck coefficient for mixed semiconducting and metallic single-wall carbon nanotube bundles},
   author = {Hayashi, Daisuke and Nakai, Yusuke and Kyakuno, Haruka and Miyata, Yasumitsu and Yanagi, Kazuhiro and Maniwa, Yutaka},
  
   journal = {Applied Physics Express},
  
  
   volume = {13},
   number = {1},
  
   year = {2020},
  
  
   doi = {10.7567/1882-0786/ab547b},
   url = {https://doi.org/10.7567/1882-0786/ab547b},
}
C. He, M. Zhang, T.T. Li & W.X. Zhang, Electric field-modulated high sensitivity and selectivity for NH3 on α-C2N2 nanosheet: Insights from DFT calculations, Applied Surface Science, Vol. 505 pp. 144619 (2020)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2019.144619   
Abstract: An electric field-modulated α-C2N2 of high sensitivity and selectivity toward NH3 has been studied by using the first-principle calculations. Firstly, the structural stability of α-C2N2 nanosheet is proved by phonon dispersion and molecular dynamics calculations. Then, the adsorption energies and electronic properties of CO, CO2, H2, NO2, NH3, O2, N2, SO2 or CH4 on α-C2N2 are calculated, with the discussion about the possibility of α-C2N2 used as NH3 sensors. The results show that the amount of charge transfer for NH3 on α-C2N2 is the most in these nine adsorption systems. Therefore, NH3 could be easier detected in experiments. Next, we find that the adsorption energies of NH3 on α-C2N2 varied from −0.83 eV to −0.24 eV under the external electric field (VE) from VE = −0.6 V/Å to VE = +0.3 V/Å. Therefore, the adsorption and desorption of NH3 on α-C2N2 can be well realized under the control of VE. α-C2N2 nanosheet has the potential to be used as highly sensitive and selective NH3 sensor by controlling VE. More importantly, the current-voltage curves of NH3 before and after adsorption on α-C2N2 has changed significantly, which means that NH3 can be measured directly in practical application.
BibTeX:
@article{He2020,
   title = {Electric field-modulated high sensitivity and selectivity for NH3 on α-C2N2 nanosheet: Insights from DFT calculations},
   author = {He, C. and Zhang, M. and Li, T. T. and Zhang, W. X.},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {505},
  
   pages = {144619},
   year = {2020},
   keywords = {Adsorption energy,DFT,Electric field,Graphitic carbon nitride,NH3 capture},
  
   doi = {10.1016/j.apsusc.2019.144619},
  
}
Chao He, Guocai Liu, Huiyan Zhao, Kun Zhao, Zuju Ma & Xingtao An, Inorganic photovoltaic cells based on BiFeO 3 : spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance, Physical Chemistry Chemical Physics, Vol. 22(16), pp. 8658--8666 (2020)
Abstract    BibTeX    DOI: 10.1039/d0cp01176b   
Abstract: Three key factors that influence the photovoltaic performance of BiFeO 3 -based solar cell were investigated by DFT + NEGF. Inorganic ferroelectric perovskite oxides are more stable than hybrid perovskites. However, their solar energy harvesting efficiency is not so good. Here, by constructing a series of BiFeO 3 -based devices (solar cells), we investigated three factors that influence the photovoltaic performance, namely, spontaneous polarization, terminated ion species in the interface between BiFeO 3 and the electrode, and polarized light irradiation. This work was carried out under the framework of the density functional theory combined with the non-equilibrium Green's function theory under a built-in electric field or finite bias. The results showed that (1) the photocurrent is larger only under a suitable electronic band gap rather than larger spontaneous polarization; (2) the photocurrent reaches the largest value in the Bi 3+ ion-terminated interface than in the case of Fe 3+ or O 2− with the SrTiO 3 electrode; (3) the photocurrent can be largely enhanced if the polarized direction of the monochromatic light is perpendicular to the spontaneous polarization direction. These results would deepen the understanding of some experimental results of BiFeO 3 -based solar cells.
BibTeX:
@article{He2020a,
   title = {Inorganic photovoltaic cells based on BiFeO 3 : spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance},
   author = {He, Chao and Liu, Guocai and Zhao, Huiyan and Zhao, Kun and Ma, Zuju and An, Xingtao},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry (RSC)},
   volume = {22},
   number = {16},
   pages = {8658--8666},
   year = {2020},
  
  
   doi = {10.1039/d0cp01176b},
  
}
Han Bin He & Peng Zhao, Magnetic field- and light-driven spin molecular logic gates: A first-principles study, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 121 pp. 114130 (2020)
Abstract    BibTeX    DOI: 10.1016/j.physe.2020.114130   
Abstract: We design a novel combinational molecular device consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule with carbon nanotube bridge and electrode, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function formalism. The results show the spin-polarized currents are strongly dependent on the magnetic field and light modulations. Perfect spin filtering and large switching effects are realized. The results are explained by spin-resolved transmission spectra, energy levels of molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. Based on the spin-polarized transport properties, we propose spin molecular AND, OR and NOT gates.
BibTeX:
@article{He2020b,
   title = {Magnetic field- and light-driven spin molecular logic gates: A first-principles study},
   author = {He, Han Bin and Zhao, Peng},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {121},
  
   pages = {114130},
   year = {2020},
   keywords = {Carbon nanotube,Molecular device,Molecular logic gate,Spin-polarized transport},
  
   doi = {10.1016/j.physe.2020.114130},
  
}
J.K. Hu, Z.Q. Fan, Z.H. Zhang & H. Zhang, Structural stability, magneto-electronic properties, and tuning effects for transition metal-doped net-Y nanoribbons, Journal of Physics D: Applied Physics, Vol. 53(48), pp. 485001 (2020)
Abstract    BibTeX    DOI: 10.1088/1361-6463/abac82    URL: https://iopscience.iop.org/article/10.1088/1361-6463/abac82 https://iopscience.iop.org/article/10.1088/1361-6463/abac82/meta   
Abstract: Low-dimensional carbon allotropes have attracted much attention due to their great potential for applications in future electronic and magnetic devices. Recently, new graphene-like nanoribbons consisting of four-, six-, and eight-membered carbon rings have been synthesized successfully, and a related two-dimensional structure net-Y was subsequently proposed. Here, we report theoretical investigations on the structural stability and magneto-electronic properties for the net-Y armchair nanoribbons doped with low-concentration transition metal (TM) atoms (Mn, Ni, Fe, Co, and V), especially focusing on their electric-magnetic and mechano-magnetic coupling effects. The calculated binding energy and molecular dynamics simulation confirm that all these ribbons hold a high stability. Particularly, by TM-doping, the intrinsic non-magnetic semiconducting ribbon can be converted to a bipolar magnetic semiconductor (BMS), a half metal (HM), or a spin-degenerate magnetic semiconductor (MSC), presenting rich magnetic features. Meanwhile, this magnetism is flexibly tunable by the transverse electric field or stretched strain. For example, a low electric field can transform the ribbon into the HM phase, and the mechanic strain can realize a continuous magnetic phase transition among BMS, magnetic metal (MS), MSC, HM, and half semiconductor. These findings indicate that the TM-doped net-Y ribbon possesses favorable magnetism, which might have promising applications in magnetic nanodevices.
BibTeX:
@article{Hu2020,
   title = {Structural stability, magneto-electronic properties, and tuning effects for transition metal-doped net-Y nanoribbons},
   author = {Hu, J. K. and Fan, Z. Q. and Zhang, Z. H. and Zhang, H.},
  
   journal = {Journal of Physics D: Applied Physics},
  
   publisher = {IOP Publishing Ltd},
   volume = {53},
   number = {48},
   pages = {485001},
   year = {2020},
   keywords = {Electric-magnetic and mechano-magnetic coupling ef,Magnetic phase transition,Net-y armchair nanoribbon,Transition metal doping},
  
   doi = {10.1088/1361-6463/abac82},
   url = {https://iopscience.iop.org/article/10.1088/1361-6463/abac82 https://iopscience.iop.org/article/10.1088/1361-6463/abac82/meta},
}
Zhen Huang, Yan Sun, Zhe Zhang, Zishu Zhou, Bowen Liu, Jingxian Zhong, Wei Zhang, Gang Ouyang, Junran Zhang, Lin Wang & Wei Huang, Tunable excitonic properties in two-dimensional heterostructures based on solution-processed PbI2 flakes, Journal of Materials Science, Vol. 55(24), pp. 10656--10667 (2020)
Abstract    BibTeX    DOI: 10.1007/s10853-020-04735-y    URL: http://link.springer.com/10.1007/s10853-020-04735-y   
Abstract: We investigate the manifestations of band structure engineering in few-layer PbI2-based heterostructures by probing their tunable optical properties. First, we have successfully prepared atomically thin flakes from PbI2 solution by two distinct approaches. A drop-casting of PbI2 solution onto various substrates followed by a simple heating process yields abundant flakes with different thickness and regular shape. Mechanical exfoliation of PbI2 bulk crystals, obtained from a low-temperature recrystallization process of PbI2 solution, also gives ultrathin PbI2 flakes of high quality. Moreover, these PbI2 flakes are employed to construct various van de Waals heterostructures. A significant enhancement of photoluminescence in MoSe2 interfaced with PbI2 was observed at different laser excitation intensity, due to the forming of type-I band alignment. Type-I band alignment can also be investigated in MoS2/PbI2 heterostructure, while type-II band alignment is built-in WSe2/PbI2 heterostructure. These results demonstrate that the strong interfacial coupling between PbI2 and other two-dimensional semiconductors can modulate their band alignment, and as a result, the exciton properties noticeably, which provides new insights of building a designer heterostructure device at the atomic level.
BibTeX:
@article{Huang2020,
   title = {Tunable excitonic properties in two-dimensional heterostructures based on solution-processed PbI2 flakes},
   author = {Huang, Zhen and Sun, Yan and Zhang, Zhe and Zhou, Zishu and Liu, Bowen and Zhong, Jingxian and Zhang, Wei and Ouyang, Gang and Zhang, Junran and Wang, Lin and Huang, Wei},
  
   journal = {Journal of Materials Science},
  
   publisher = {Springer},
   volume = {55},
   number = {24},
   pages = {10656--10667},
   year = {2020},
  
  
   doi = {10.1007/s10853-020-04735-y},
   url = {http://link.springer.com/10.1007/s10853-020-04735-y},
}
Jing Huang, Rong Xie, Yujie Hu, Shulai Lei & Qunxiang Li, Theoretical investigation of spin-crossover temperature and transport properties of two Fe(II) mononuclear complexes, Chemical Physics Letters, Vol. 758 pp. 137925 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.137925   
Abstract: Here, we explore the transport properties and simulate the spin-crossover (SCO) temperatures of two Fe(II) complexes by performing extensive density functional theory calculations combined with non-equilibrium Green's function technique. We find that two Fe(II) SCO complexes with the HS state display nearly perfect spin-filtering effect and the spin-down electrons govern the transport properties. Two examined Fe(II) SCO complexes display molecular switching behavior between the LS and HS states. The spin transition temperature is predicted to be 149 and 195 K for Fe(II) SCO complex with NCSe and NCBH3 coligands, respectively, which are close to the experimental values.
BibTeX:
@article{Huang2020a,
   title = {Theoretical investigation of spin-crossover temperature and transport properties of two Fe(II) mononuclear complexes},
   author = {Huang, Jing and Xie, Rong and Hu, Yujie and Lei, Shulai and Li, Qunxiang},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {758},
  
   pages = {137925},
   year = {2020},
   keywords = {Molecular switch,Spin-crossover temperature,Spin-filtering,Transport property},
  
   doi = {10.1016/j.cplett.2020.137925},
  
}
Muhammad Humayun, Habib Ullah, Junhao Cao, Wenbo Pi, Yang Yuan, Sher Ali, Asif Ali Tahir, Pang Yue, Abbas Khan, Zhiping Zheng, Qiuyun Fu & Wei Luo, Experimental and DFT Studies of Au Deposition Over WO3/g-C3N4 Z-Scheme Heterojunction, Nano-Micro Letters, Vol. 12(1), pp. 1--18 (2020)
Abstract    BibTeX    DOI: 10.1007/s40820-019-0345-2   
Abstract: A typical Z-scheme system is composed of two photocatalysts which generate two sets of charge carriers and split water into H2 and O2 at different locations. Scientists are struggling to enhance the efficiencies of these systems by maximizing their light absorption, engineering more stable redox couples, and discovering new O2 and H2 evolutions co-catalysts. In this work, Au decorated WO3/g-C3N4 Z-scheme nanocomposites are fabricated via wet-chemical and photo-deposition methods. The nanocomposites are utilized in photocatalysis for H2 production and 2,4-dichlorophenol (2,4-DCP) degradation. It is investigated that the optimized 4Au/6% WO3/CN nanocomposite is highly efficient for production of 69.9 and 307.3 µmol h−1 g−1 H2 gas, respectively, under visible-light (λ textgreater 420 nm) and UV–visible illumination. Further, the fabricated 4Au/6% WO3/CN nanocomposite is significant (i.e., 100% degradation in 2 h) for 2,4-DCP degradation under visible light and highly stable in photocatalysis. A significant 4.17% quantum efficiency is recorded for H2 production at wavelength 420 nm. This enhanced performance is attributed to the improved charge separation and the surface plasmon resonance effect of Au nanoparticles. Solid-state density functional theory simulations are performed to countercheck and validate our experimental data. Positive surface formation energy, high charge transfer, and strong non-bonding interaction via electrostatic forces confirm the stability of 4Au/6% WO3/CN interface.
BibTeX:
@article{Humayun2020,
   title = {Experimental and DFT Studies of Au Deposition Over WO3/g-C3N4 Z-Scheme Heterojunction},
   author = {Humayun, Muhammad and Ullah, Habib and Cao, Junhao and Pi, Wenbo and Yuan, Yang and Ali, Sher and Tahir, Asif Ali and Yue, Pang and Khan, Abbas and Zheng, Zhiping and Fu, Qiuyun and Luo, Wei},
  
   journal = {Nano-Micro Letters},
  
   publisher = {Springer},
   volume = {12},
   number = {1},
   pages = {1--18},
   year = {2020},
   keywords = {Charge separation,DFT calculations,Plasmonic Au,Polymeric g-C3N4,Solar H2 production},
  
   doi = {10.1007/s40820-019-0345-2},
  
}
Hamed Jafarzadeh, Saeed Zahedi & Amir Hossein Bayani, Electronic and optical properties of 14,14,18 graphyne as an anti-visible ray coating, Optik, Vol. 203 pp. 163905 (2020)
Abstract    BibTeX    DOI: 10.1016/j.ijleo.2019.163905   
Abstract: In this paper, a 14, 14, 18 graphyne is considered and the electronic and optical properties are calculated within density functional theory combined with non-equilibrium Green's function. To better understanding of the features of the graphyne, the results are compared with graphene. Results demonstrate an improvement in absorption and reflectivity in visible region when graphyne is used, while graphene has better performance in the ultraviolet range. Also, the electronic band structure and density of states of the graphyne shows a zero-bandgap that leads to zero optical gap. Isotropic and anisotropic properties are obtained for graphene and graphyne in turn when optical properties are calculated for parallel and perpendicular polarizations.
BibTeX:
@article{Jafarzadeh2020,
   title = {Electronic and optical properties of 14,14,18 graphyne as an anti-visible ray coating},
   author = {Jafarzadeh, Hamed and Zahedi, Saeed and Bayani, Amir Hossein},
  
   journal = {Optik},
  
   publisher = {Elsevier GmbH},
   volume = {203},
  
   pages = {163905},
   year = {2020},
   keywords = {14, 14, 18 Graphyne,Anisotropic structure,Anti-Visible ray coating,Electronic and optical properties},
  
   doi = {10.1016/j.ijleo.2019.163905},
  
}
Ali Jawad, Kun Zhan, Haibin Wang, Ajmal Shahzad, Zehua Zeng, Jia Wang, Xinquan Zhou, Habib Ullah, Zhulei Chen & Zhuqi Chen, Tuning of Persulfate Activation from a Free Radical to a Nonradical Pathway through the Incorporation of Non-Redox Magnesium Oxide, Environmental Science and Technology, Vol. 54(4), pp. 2476--2488 (2020)
Abstract    BibTeX    DOI: 10.1021/acs.est.9b04696   
Abstract: Nonradical-based advanced oxidation processes for pollutant removal have attracted much attention due to their inherent advantages. Herein we report that magnesium oxides (MgO) in CuOMgO/Fe3O4 not only enhanced the catalytic properties but also switched the free radical peroxymonosulfate (PMS)-activated process into the 1O2 based nonradical process. CuOMgO/Fe3O4 catalyst exhibited consistent performance in a wide pH range from 5.0 to 10.0, and the degradation kinetics were not inhibited by the common free radical scavengers, anions, or natural organic matter. Quantitative structure-activity relationships (QSARs) revealed the relationship between the degradation rate constant of 14 substituted phenols and their conventional descriptor variables (i.e., Hammett constants σ, σ-, σ+), half-wave oxidation potential (E1/2), and pKa values. QSARs together with the kinetic isotopic effect (KIE) recognized the electron transfer as the dominant oxidation process. Characterizations and DFT calculation indicated that the incorporated MgO alters the copper sites to highly oxidized metal centers, offering a more suitable platform for PMS to generate metastable copper intermediates. These highly oxidized metals centers of copper played the key role in producing O2textperiodcentered- after accepting an electron from another PMS molecule, and finally 1O2 as sole reactive species was generated from the direct oxidation of O2textperiodcentered- through thermodynamically feasible reactions.
BibTeX:
@article{Jawad2020,
   title = {Tuning of Persulfate Activation from a Free Radical to a Nonradical Pathway through the Incorporation of Non-Redox Magnesium Oxide},
   author = {Jawad, Ali and Zhan, Kun and Wang, Haibin and Shahzad, Ajmal and Zeng, Zehua and Wang, Jia and Zhou, Xinquan and Ullah, Habib and Chen, Zhulei and Chen, Zhuqi},
  
   journal = {Environmental Science and Technology},
  
   publisher = {American Chemical Society},
   volume = {54},
   number = {4},
   pages = {2476--2488},
   year = {2020},
  
  
   doi = {10.1021/acs.est.9b04696},
  
}
Pin Zhen Jia, Yu Jia Zeng, Dan Wu, Hui Pan, Xuan Hao Cao, Wu Xing Zhou, Zhong Xiang Xie, Ji Xu Zhang & Ke Qiu Chen, Excellent thermoelectric performance induced by interface effect in MoS2/MoSe2 van der Waals heterostructure, Journal of Physics Condensed Matter, Vol. 32(5), (2020)
Abstract    BibTeX    DOI: 10.1088/1361-648X/ab4cab    URL: https://iopscience.iop.org/article/10.1088/1361-648X/ab4cab/meta   
Abstract: Herein, thermoelectric properties of MoS2/MoSe2 lateral and van der Waals heterostructure are investigated by using density functional theory calculations and non-equilibrium Green's function method. Compared with pure MoS2, the thermoelectric performance of MoS2/MoSe2 lateral heterostructure is significantly improved due to the sharply decreased thermal conductance and slightly reduced power factor. Moreover, the thermoelectric performance can be further improved by constructing MoS2/MoSe2 van der Waals heterostructure. The room temperature ZT can reach 3.5, which is about 3 and 6 times greater than MoS2/MoSe2 lateral heterostructure and pure MoS2, respectively. This is because the strongly local electron and phonon states result in an ultralow thermal conductance in MoS2/MoSe2 van der Waals heterostructure. Furthermore, we also find that the thermoelectric performance of MoS2/MoSe2 van der Waals heterostructure is insensitive to contact areas due to the competing influence of PF and total thermal conductance. The current study presents an effective strategy to improve the thermoelectric performance of 2D heterostructures, which can be extended to a variety of materials for different applications.
BibTeX:
@article{Jia2020,
   title = {Excellent thermoelectric performance induced by interface effect in MoS2/MoSe2 van der Waals heterostructure},
   author = {Jia, Pin Zhen and Zeng, Yu Jia and Wu, Dan and Pan, Hui and Cao, Xuan Hao and Zhou, Wu Xing and Xie, Zhong Xiang and Zhang, Ji Xu and Chen, Ke Qiu},
  
   journal = {Journal of Physics Condensed Matter},
  
  
   volume = {32},
   number = {5},
  
   year = {2020},
   keywords = {local phonon states,thermoelectric properties,ultralow thermal conductance,van der Waals heterostructure},
  
   doi = {10.1088/1361-648X/ab4cab},
   url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab4cab/meta},
}
Xinxin Jiang, Xi Zuo, Li Han, Heming Li, Quan Gao, Xiaoteng Li, Xingwen Zheng, Xiaohui Jiang, Bin Cui, Dongmei Li, De-sheng Liu & Fanyao Qu, Spin-polarized current in wide bandgap hexagonal boron nitrides containing 4|8 line defects, Computational Materials Science, Vol. 183 pp. 109799 (2020)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.109799    URL: https://linkinghub.elsevier.com/retrieve/pii/S0927025620302901   
Abstract: Line defects (LDs) which are commonly present in two-dimensional materials play an important role in spintronic applications for generating and transporting spin current. We theoretically predict of the electronic and magnetic properties of n-type doped monolayers of hexagonal boron nitride (h-BN) with 4|8 LDs. The LDs can create two deep narrow bands in the band gap of the h-BN sheet with an energy separation about 2.75 eV at Γ point. Interestingly, at a certain concentration of electrons introduced by n-type doping, a tantalizing spontaneous one-dimensional ferromagnetic ordering emerges due to the partially-occupied narrow conduction band. Moreover, it is found that this electron doping induced spin polarization (of charge current) is up to 90% in the bias voltage range from 0.1 V to 0.4 V. Our findings indicate that the h-BN monolayer can functionalize a semiconductor for spintronic devices applications, which is beyond a common sense of h-BN tunneling barrier.
BibTeX:
@article{Jiang2020,
   title = {Spin-polarized current in wide bandgap hexagonal boron nitrides containing 4|8 line defects},
   author = {Jiang, Xinxin and Zuo, Xi and Han, Li and Li, Heming and Gao, Quan and Li, Xiaoteng and Zheng, Xingwen and Jiang, Xiaohui and Cui, Bin and Li, Dongmei and Liu, De-sheng and Qu, Fanyao},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {183},
  
   pages = {109799},
   year = {2020},
   keywords = {2D materials,Ferromagnetism,Line defects,Spin-polarized transport},
  
   doi = {10.1016/j.commatsci.2020.109799},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0927025620302901},
}
M.S. Jyothi, V. Nagarajan & R. Chandiramouli, Benzyl alcohol and 2-methyldecalin vapor adsorption studies on β-bismuthene sheets – A DFT outlook, Chemical Physics Letters, Vol. 755 pp. 137819 (2020)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.137819   
Abstract: In the present research, β-bismuthene nanosheet (β-BiNS) is used as a base substrate to adsorb two volatile organic vapors evolved from sewer headspace, namely, benzyl alcohol (BA), and 2-methyldecalin (MD). Initially, the structural firmness of β-BiNS is established using cohesive formation energy and observed to be stable. The surface adsorption of BA and MD molecules on β-BiNS are explored with regard to the density of states, energy gap variation, adsorption energy, and charge transfer. Besides, β-BiNS exhibits chemi-resistive behavior upon adsorption and desorption of BA and MD vapors, which indicates its use as chemosensor towards toxic vapors evolved from sewer headspace.
BibTeX:
@article{Jyothi2020,
   title = {Benzyl alcohol and 2-methyldecalin vapor adsorption studies on β-bismuthene sheets – A DFT outlook},
   author = {Jyothi, M. S. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {755},
  
   pages = {137819},
   year = {2020},
   keywords = {Adsorption,Benzyl alcohol,Bismuthene,Energy gap,Methyldecalin},
  
   doi = {10.1016/j.cplett.2020.137819},
  
}
M.S. Jyothi, V. Nagarajan & R. Chandiramouli, Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – A first–principles insight, Chemical Physics, Vol. 538 pp. 110896 (2020)
Abstract    BibTeX    DOI: 10.1016/j.chemphys.2020.110896   
Abstract: We investigated the electronic features and structural firmness of θ–phosphorene nanosheet (TPNS) based on density functional theory. The formation energy endorses the structural firmness of TPNS. The semiconducting nature of TPNS with an energy band gap of 1.326 eV supports its use as a base substrate to adsorb toxic blood agents, such as HCN and ClCN. The adsorption characteristics of HCN and ClCN were established using adsorption energy, charge transfer, and deviation in band gap of TPNS. Also, the change in the electronic properties of TPNS upon adsorption of HCN and ClCN has conversed with regard to band structure, density of states spectrum, and electron density. The overall findings suggest the use of θ–phosphorene nanosheets as a sensing medium for toxic HCN and ClCN molecules.
BibTeX:
@article{Jyothi2020a,
   title = {Investigation on adsorption properties of HCN and ClCN blood agents on θ–phosphorene nanosheets – A first–principles insight},
   author = {Jyothi, M. S. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Chemical Physics},
  
   publisher = {Elsevier B.V.},
   volume = {538},
  
   pages = {110896},
   year = {2020},
   keywords = {Adsorption,Band gap,Blood agent,Nanosheet,Phosphorene},
  
   doi = {10.1016/j.chemphys.2020.110896},
  
}
Dawei Kang, Zheng-Wei Zuo, Shuai Zhang, Zhaowu Wang & Longlong Zhang, Stacking order driving bandgap and conductance of graphene/C 3 B (C 3 N) van der Waals heterostructures, Applied Physics Letters, Vol. 116(15), pp. 153103 (2020)
Abstract    BibTeX    DOI: 10.1063/5.0004278    URL: http://aip.scitation.org/doi/10.1063/5.0004278   
Abstract: Constructing a van der Waals (vdW) heterostructure is a promising approach to tackle the bandgap hurdle of graphene meanwhile preserving its excellent electronic properties. The unique symmetry of atomic arrangement in C3B and C3N monolayers could induce interesting properties in the graphene/C3B (C3N) heterostructure. Based on the density functional theory calculation, we demonstrate that the bandgap near the Dirac cone depends sensitively on the stacking order in the graphene/C3B (C3N) vdW heterostructure. The bandgap is opened in the AB stacking order, but is completely closed in the AA stacking order. The bandgap closing is protected by the AA stacking order even under vertical strain, while the bandgap increases in the AB stacking order with a positive vertical strain. Based on the tight-binding model, the origin of the bandgap opening and closing is explained by the stacking-order dependent charge transfer. Moreover, the transport properties of the devices assembled by the graphene/C3B vdW heterostructures are investigated based on the non-equilibrium Green's function method plus the density functional theory. The conductance can be turned on or off depending on the stacking order. This finding is useful for the future design of on/off devices based on graphene/C3B (C3N) heterostructures.
BibTeX:
@article{Kang2020,
   title = {Stacking order driving bandgap and conductance of graphene/C 3 B (C 3 N) van der Waals heterostructures},
   author = {Kang, Dawei and Zuo, Zheng-Wei and Zhang, Shuai and Wang, Zhaowu and Zhang, Longlong},
  
   journal = {Applied Physics Letters},
  
   publisher = {AIP Publishing},
   volume = {116},
   number = {15},
   pages = {153103},
   year = {2020},
  
  
   doi = {10.1063/5.0004278},
   url = {http://aip.scitation.org/doi/10.1063/5.0004278},
}
Mohammed Benali Kanoun & Souraya Goumri-Said, Exploring performances of hybrid perovskites tin-based photovoltaic solar cells: Non-equilibrium Green's functions and macroscopic approaches, Physica B: Condensed Matter, Vol. 591 pp. 412247 (2020)
Abstract    BibTeX    DOI: 10.1016/j.physb.2020.412247    URL: https://linkinghub.elsevier.com/retrieve/pii/S0921452620302659   
Abstract: We used two computational approaches to study hybrid perovskites tin-based photovoltaic solar cells. The first approach is based on electronic transport properties with density functional theory in combination to non-equilibrium Green's function formalism. We have investigated the transmission spectra and density of states. It was observed that the transmission gap decreases when it moves from MASnI3 to MASnBr3 exhibiting a larger electronic transport, thanks to delocalization of electronic state. The second approach is based on the drift-diffusion simulation, from which hybrid perovskites tin-based photovoltaic solar cells parameters were found notably dependent on the perovskite absorber layer thickness. The solar cell performance could be improved with surface recombination velocities in the range of 1–101 cm/s and 102–103 cm/s reaching efficiency of 16.07% and 12.52% for MASnIBr2 and MASnBr3.
BibTeX:
@article{Kanoun2020,
   title = {Exploring performances of hybrid perovskites tin-based photovoltaic solar cells: Non-equilibrium Green's functions and macroscopic approaches},
   author = {Kanoun, Mohammed Benali and Goumri-Said, Souraya},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {Elsevier B.V.},
   volume = {591},
  
   pages = {412247},
   year = {2020},
   keywords = {DFT,Drift-diffusion models,Green's function,Hybrid Perovskite tin-based,Photovoltaic performance,Surface recombination velocity},
  
   doi = {10.1016/j.physb.2020.412247},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0921452620302659},
}
Mohammed Benali Kanoun & Souraya Goumri-Said, Tailoring optoelectronic properties of monolayer transition metal dichalcogenide through alloying, Materialia, Vol. 12 pp. 100708 (2020)
Abstract    BibTeX    DOI: 10.1016/j.mtla.2020.100708    URL: https://linkinghub.elsevier.com/retrieve/pii/S2589152920301253   
Abstract: We conducted a methodical investigation of the electronic and optical properties of monolayer transition metal dichalcogenides by employing first principles calculation. We have calculated the lattice constants, bond lengths for MoSe2 and MoTe2 and their alloy Mo (Se0.5Te0.5)2. A details analysis of the band structures indicates that spin—orbit coupling plays an important role making the band gaps to smaller and enhance in electron effective masses. Optical properties acting as imaginary and real parts of dielectric function, have been discussed in consideration of alloying effect. Furthermore, the transport properties of Mo(Se0.5Te0.5)2 alloy monolayer were calculated using the schema of density functional theory mingled to nonequilibrium Green's function approach. We reported the transmission for zero bias and discussed its features in light of the projected local densities of states. The device I-V curves were also reported by discussing the effect of the voltage applied across the metal dichalcogenides electrical devices and the current flowing through it.
BibTeX:
@article{Kanoun2020a,
   title = {Tailoring optoelectronic properties of monolayer transition metal dichalcogenide through alloying},
   author = {Kanoun, Mohammed Benali and Goumri-Said, Souraya},
  
   journal = {Materialia},
  
   publisher = {Elsevier},
   volume = {12},
  
   pages = {100708},
   year = {2020},
   keywords = {Band structures,Density functional theory,Nonequilibrium Green's function,Transition-metal dichalcogenide monolayers,spin-orbit coupling},
  
   doi = {10.1016/j.mtla.2020.100708},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2589152920301253},
}
Nirmal Kumar Katiyar, Subramanian Nellaiappan, Ritesh Kumar, Kirtiman Deo Malviya, K.G. Pradeep, Abhishek K. Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary & Krishanu Biswas, Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst, Materials Today Energy, Vol. 16 pp. 100393 (2020)
Abstract    BibTeX    DOI: 10.1016/j.mtener.2020.100393   
Abstract: Renewable harvesting of clean energy using the benefits of multi-metallic catalytic materials of high entropy alloy (HEA, equimolar Cu–Ag–Au–Pt–Pd) from formic acid with minimum energy input has been achieved in the present investigation. The synergistic effect of pristine elements in the multi-metallic HEA drives the electro-oxidation reaction towards non-carbonaceous pathway. The atomistic based simulations based on DFT rationalize the distinct lowering of the d-band center for the individual atoms in the HEA as compared to the pristine counterparts. Further this catalytic activity of the HEA has also been extended to methanol electro-oxidation to show the unique capability of the novel catalyst. The nanostructured HEA, prepared using a combination of casting and cryomilling techniques can further be utilized as the fuel cell anode in the direct formic acid/methanol fuel cells (DFFE).
BibTeX:
@article{Katiyar2020,
   title = {Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst},
   author = {Katiyar, Nirmal Kumar and Nellaiappan, Subramanian and Kumar, Ritesh and Malviya, Kirtiman Deo and Pradeep, K. G. and Singh, Abhishek K. and Sharma, Sudhanshu and Tiwary, Chandra Sekhar and Biswas, Krishanu},
  
   journal = {Materials Today Energy},
  
   publisher = {Elsevier Ltd},
   volume = {16},
  
   pages = {100393},
   year = {2020},
   keywords = {DFT,Electro-oxidation,High entropy alloy,Hydrogen energy,Microscopy},
  
   doi = {10.1016/j.mtener.2020.100393},
  
}
Jupinder Kaur, Ravinder Kumar, Rajan Vohra & Ravinder Singh Sawhney, A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene, Journal of Molecular Modeling, Vol. 26(1), pp. 1--13 (2020)
Abstract    BibTeX    DOI: 10.1007/s00894-019-4279-x   
Abstract: The adsorption phenomenon of toxic sulfur gases namely H2S and SO2 on B40 fullerene is scrutinized utilizing density functional theory-non-equilibrium Green's function (DFT-NEGF) regime. Adsorption of gas molecules is considered at both the hexagonal and heptagonal rings of the fullerene and adsorption energies, charge transfer, electron charge densities, density of states, transmission spectra, molecular energy spectra; Eigen states, HOMO-LUMO gap, current voltage curve, and differential conductance are premeditated. It is inferred that H2S molecule is physisorbed on the heptagonal ring of the fullerene while it is dissociative-chemisorbed on the hexagonal ring. SO2 dissociates into SO and O species on adsorption on both the hexagonal and heptagonal rings. From the transmission spectra and DOS analysis, LUMO dominant transmission is noticed in all the devices except the one formed with heptagonal ring adsorption of H2S which favors HOMO-dominated transmission. From the I-V curve and differential conductance investigation, different conductance values are noticed for all the junctions, thus proving that B40 is an efficient material to be engaged in sensing toxic sulfur gases.
BibTeX:
@article{Kaur2020,
   title = {A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene},
   author = {Kaur, Jupinder and Kumar, Ravinder and Vohra, Rajan and Sawhney, Ravinder Singh},
  
   journal = {Journal of Molecular Modeling},
  
   publisher = {Springer},
   volume = {26},
   number = {1},
   pages = {1--13},
   year = {2020},
   keywords = {Adsorption,B40,DFT,Sensor,Sulfur gases},
  
   doi = {10.1007/s00894-019-4279-x},
  
}
Jupinder Kaur, Ravinder Kumar, Rajan Vohra & Ravinder Singh Sawhney, Borospherene molecular junction-based sensor for detecting radium and radon in water, Journal of Materials Research, pp. 1--10 (2020)
Abstract    BibTeX    DOI: 10.1557/jmr.2020.205    URL: /core/journals/journal-of-materials-research/article/borospherene-molecular-junctionbased-sensor-for-detecting-radium-and-radon-in-water/71E23E39A9FCF3C19BDFF8D499FED489   
Abstract: The capability of borospherene to detect radioactive pollutants (radon and radium) is investigated utilizing density functional theory and nonequilibrium Green's function regime. The quantum transport is evaluated by calculating the density of states, chemical potential, transmission and molecular energy spectra, highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap, electron densities, current–voltage curve, and differential and quantum conductance. LUMO-mediated transmission is observed in all the cases. The conduction considerably declines in B 40 molecular junction doped with radioactive pollutants in comparison to pure B 40 molecular junction. This decrease in conduction is due to reduced electron density and higher chemical potential in doped B 40 junctions. Due to different values of current and differential conductance, we propose utilization of B 40 in detecting the presence of radioactive pollutants in underground water. Also, all molecular junctions assay lifting of Coulomb blockade at equilibrium state; thus, these devices can be effectively utilized in single-electron transistor applications.
BibTeX:
@article{Kaur2020a,
   title = {Borospherene molecular junction-based sensor for detecting radium and radon in water},
   author = {Kaur, Jupinder and Kumar, Ravinder and Vohra, Rajan and Sawhney, Ravinder Singh},
  
   journal = {Journal of Materials Research},
  
   publisher = {Cambridge University Press (CUP)},
  
  
   pages = {1--10},
   year = {2020},
   keywords = {B40,DFT,NEGF,radioactive pollutant,sensor},
  
   doi = {10.1557/jmr.2020.205},
   url = {/core/journals/journal-of-materials-research/article/borospherene-molecular-junctionbased-sensor-for-detecting-radium-and-radon-in-water/71E23E39A9FCF3C19BDFF8D499FED489},
}
Harmandar Kaur, Deep Kamal Kaur Randhawa, Mamta Khosla & R.K. Sarin, First principles study of sarin nerve gas adsorption on graphene nanoribbon with single molecule resolution, Vol. 28 pp. 1985--1989 (2020)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2020.05.574   
Abstract: Nerve gases are dangerous agents of chemical warfare and mass destruction which can cause irreversible damage to the nervous system within seconds and are fatal if exposure occurs for even a few minutes. The nerve gases or agents were developed during the second world war and thereafter were banned from production. However, despite the restrictions there have been recent events of their use which have proven life threatening for instance Salisbury incident 2018. Generally the nerve gases have high volatility causing easy spread in the environment. The absorption of the harmful gases can occur via the respiratory tract, skin etc. In this paper, we propose a first principles study of the sarin nerve agent adsorbed pristine graphene nanoribbon for a vital application of nerve gas sensing. The structural, electronic and transport properties of the gas nanoribbon complexation are analysed for its viability in sarin nerve gas nanosensing application. The results obtained clearly corroborate that the pristine graphene nanoribbon can be used for sensing the presence of sarin nerve agent in the environment.
BibTeX:
@inproceedings{Kaur2020b,
   title = {First principles study of sarin nerve gas adsorption on graphene nanoribbon with single molecule resolution},
   author = {Kaur, Harmandar and Randhawa, Deep Kamal Kaur and Khosla, Mamta and Sarin, R. K.},
   booktitle = {Materials Today: Proceedings},
  
  
   publisher = {Elsevier Ltd},
   volume = {28},
  
   pages = {1985--1989},
   year = {2020},
   keywords = {Chemical weapon,DFT,Gas sensing,Graphene nanoribbon,Nanosensing,Nerve agent},
  
   doi = {10.1016/j.matpr.2020.05.574},
  
}
Hyeong Pil Kim, Maria Vasilopoulou, Habib Ullah, Salma Bibi, Anderson Emanuel Ximim Gavim, Andreia Gerniski Macedo, Wilson Jose da Silva, Fabio Kurt Schneider, Asif Ali Tahir, Mohd Asri Mat Teridi, Peng Gao, Abd. Rashid bin Mohd Yusoff & Mohammad Khaja Nazeeruddin, A hysteresis-free perovskite transistor with exceptional stability through molecular cross-linking and amine-based surface passivation, Nanoscale, Vol. 12(14), pp. 7641--7650 (2020)
Abstract    BibTeX    DOI: 10.1039/c9nr10745b   
Abstract: A molecular cross-linking approach of the perovskite grains combined with amine-based surface passivation leads to hysteresis-free perovskite transistors. Organo-metal halide perovskite field-effect transistors present serious challenges in terms of device stability and hysteresis in the current–voltage characteristics. Migration of ions located at grain boundaries and surface defects in the perovskite film are the main reasons for instability and hysteresis issues. Here, we introduce a perovskite grain molecular cross-linking approach combined with amine-based surface passivation to address these issues. Molecular cross-linking was achieved through hydrogen bond interactions between perovskite halogens and dangling bonds present at grain boundaries and a hydrophobic cross-linker, namely diethyl-(12-phosphonododecyl)phosphonate, added to the precursor solution. With our approach, we obtained smooth and compact perovskite layers composed of tightly bound grains hence significantly suppressing the generation and migration of ions. Moreover, we achieved efficient surface passivation of the perovskite films upon surface treatment with an amine-bearing polymer, namely polyethylenimine ethoxylated. With our synergistic grain and surface passivation approach, we were able to demonstrate the first perovskite transistor with a complete lack of hysteresis and unprecedented stability upon continuous operation under ambient conditions. Added to the merits are its ambipolar transport of opposite carriers with balanced hole and electron mobilities of 4.02 and 3.35 cm 2 V −1 s −1 , respectively, its high I on / I off ratio textgreater10 4 and the lowest sub-threshold swing of 267 mV dec −1 reported to date for any perovskite transistor. These remarkable achievements obtained through a cost-effective molecular cross-linking of grains combined with amine-based surface passivation of the perovskite films open a new era and pave the way for the practical application of perovskite transistors in low-cost electronic circuits.
BibTeX:
@article{Kim2020,
   title = {A hysteresis-free perovskite transistor with exceptional stability through molecular cross-linking and amine-based surface passivation},
   author = {Kim, Hyeong Pil and Vasilopoulou, Maria and Ullah, Habib and Bibi, Salma and Ximim Gavim, Anderson Emanuel and Macedo, Andreia Gerniski and da Silva, Wilson Jose and Schneider, Fabio Kurt and Tahir, Asif Ali and Mat Teridi, Mohd Asri and Gao, Peng and Yusoff, Abd. Rashid bin Mohd and Nazeeruddin, Mohammad Khaja},
  
   journal = {Nanoscale},
  
   publisher = {Royal Society of Chemistry (RSC)},
   volume = {12},
   number = {14},
   pages = {7641--7650},
   year = {2020},
  
  
   doi = {10.1039/c9nr10745b},
  
}
Sayantanu Koley, Sabyasachi Sen & Swapan Chakrabarti, Role of molecule-electrode coupling strength in inducing inelastic transmission spectra of Hf@C28, Chemical Physics, Vol. 539 pp. 110930 (2020)
Abstract    BibTeX    DOI: 10.1016/j.chemphys.2020.110930   
Abstract: Herein, we report how tuning of molecule-electrode coupling strength can turn on the coupling of tunnelling electrons with vibrational modes of central molecule in the two-probe configuration of Hf@C28 self-assembled between two Au(1 1 1) electrodes and thereby activating inelastic transmission path. The in silico study compares quantum transport properties of optimized configuration having C-Au bond length of 2.01 Å (weakly-bound), with strongly-bound configuration having C-Au bond length of 1.6 Å. It is observed that in weak-coupling the inelastic transmission coefficient is insignificant, however with strong-coupling symmetric and asymmetric part of inelastic transmission together contributes to rise in inelastic current. This rise in inelastic current is attributed to the resonance of phononic vibration corresponding to low-energy phonon-mode and energy of tunnelling electron close to applied bias 0.15–0.25 V. Observed results have been substantiated through an analysis of high density in-phase transmission pathways within the molecular part mediated by resonating electrons and phonon modes.
BibTeX:
@article{Koley2020,
   title = {Role of molecule-electrode coupling strength in inducing inelastic transmission spectra of Hf@C28},
   author = {Koley, Sayantanu and Sen, Sabyasachi and Chakrabarti, Swapan},
  
   journal = {Chemical Physics},
  
   publisher = {Elsevier B.V.},
   volume = {539},
  
   pages = {110930},
   year = {2020},
   keywords = {Fullerene molecule,IETS,Transmission pathways,Vibrational modes},
  
   doi = {10.1016/j.chemphys.2020.110930},
  
}
Konstantinos Koumpouras & J. Andreas Larsson, Distinguishing between chemical bonding and physical binding using electronlocalization function (ELF), Journal of Physics: Condensed Matter, (2020)
Abstract    BibTeX    DOI: 10.1088/1361-648x/ab7fd8    URL: https://iopscience.iop.org/article/10.1088/1361-648X/ab7fd8   
Abstract: To distinguish between chemical bonding and physical binding is usually simple. They di↵er, in the normal case, in both interaction strength (binding energy) and interaction length (structure). However, chemical bonding can be weak (e.g. in some metallic bonding) and physical binding can be strong (e.g. due to permanent electrostatic moments, hydrogen binding, etc) making di↵erentiation non-trivial. But since these are shared-electron or unshared-electron interactions, respectively, it is in principle possible to distinguish the type of interaction by analyzing the electron density around the interaction point(s)/interface. After all, the former should be a contact while the latter should be a tunnelling barrier. Here, we investigate within the framework of density functional theory (DFT) typical molecules and crystals to show the behaviour of the electron localization function (ELF) in di↵erent shared-electron interactions, such as chemical (covalent) and metallic bonding and compare to unshared-electron interactions typical for physical binding, such as ionic, hydrogen and Keesom, dispersion (van der Waals) binding and attempt to categorise them only by the ELF and the electron population in the interaction region. It is found that the ELF method is not only useful for the characterization of covalent bonds but a lot of information can be extracted also for weaker types of binding. Furthermore, the charge integration over the interaction region(s) and tracing the ELF profile can reveal the strength of the bonding/binding ranging from the triple bonds to weak dispersion.
BibTeX:
@article{Koumpouras2020,
   title = {Distinguishing between chemical bonding and physical binding using electronlocalization function (ELF)},
   author = {Koumpouras, Konstantinos and Larsson, J. Andreas},
  
   journal = {Journal of Physics: Condensed Matter},
  
  
  
  
  
   year = {2020},
  
  
   doi = {10.1088/1361-648x/ab7fd8},
   url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab7fd8},
}
Jeevesh Kumar, Ansh Ansh, Hemanjaneyulu Kuruva & Mayank Shrivastava, Defect Assisted Metal-TMDs Interface Engineering: A First Principle Insight, Vol. 2020-June (2020)
Abstract    BibTeX    DOI: 10.1109/DRC50226.2020.9135158   
Abstract: 2D materials make the scientific land more fertile to harvest future generation of high-performance electronic devices. Among these, TMDs are more promising for switching applications due to its band gap and stability over Graphene and Phosphorene respectively. Despite of these properties, performance of the TMDs FET is not achieved to its expectation yet due to high contact resistance at the metal-TMDs interfaces. Different metal-TMDs interfaces have been explored for contact resistance reduction [1] , [2] , [3] but, a systematic study of metal induced gap states [MIGS] for TMDs and corresponding engineering to improve the contact resistance is missing yet. To explore the gap, we have done systematic study of interaction of different metals ( Au, Cr, Ni and Pd ) with MoS 2 , MoSe 2 , WS 2 and WSe 2 followed by impact of chalcogen vacancy on corresponding interactions using Density Functional Theory (DFT). Chalcogen vacancy reduces all the metal-TMDs bond distance which can reduce corresponding contact resistance due to reduction in the tunneling barrier width. Defect engineering also converts intrinsic n-type Pd-TMDs contacts into p-type which can help in MoS 2 based CMOS circuit in future.
BibTeX:
@inproceedings{Kumar2020,
   title = {Defect Assisted Metal-TMDs Interface Engineering: A First Principle Insight},
   author = {Kumar, Jeevesh and Ansh, Ansh and Kuruva, Hemanjaneyulu and Shrivastava, Mayank},
   booktitle = {Device Research Conference - Conference Digest, DRC},
  
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
   volume = {2020-June},
  
  
   year = {2020},
  
  
   doi = {10.1109/DRC50226.2020.9135158},
  
}
Jeevesh Kumar, Ansh, Asha Yadav, Anant Singh, Andrew Naclerio, Dmitri Zakharov, Piran Kidambi & Mayank Shrivastava, Physical Insights into Phosphorene Transistor Degradation under Exposure to Atmospheric Conditions and Electrical Stress, Vol. 2020-April (2020)
Abstract    BibTeX    DOI: 10.1109/IRPS45951.2020.9129123   
Abstract: In spite of promising properties like high mobility, tunable band gap, etc. Phosphorene's promise to be a beyond CMOS material is hindered by its instability and fast degradation when exposed to ambient conditions. In this work, we performed a systematic study of Phosphorene degradation, under different influencing parameters, using detailed atomistic (DFT) computations and electrical, optical (Raman and PL) as well as physical (high resolution TEM) experiments. We observed that O2 dominates over other gases to degrade phosphorene. O2 is adsorbed chemically and dissociates over Phosphorene while other gases like, Ar, CO2, H2O and N2, have physical adsorption over it with weak van der Waals (vdW) interactions. The degradation rate is anisotropic with maximum and minimum along [001] and [010] planes, respectively. Gate bias plays a significant role in Phosphorene FET instability. The degradation is enhanced under positive gate bias due to enhanced oxidation by gate field induced electron in the FET channel. The degradation however was found to be missing when channel was populated with holes under negative gate bias.
BibTeX:
@inproceedings{Kumar2020a,
   title = {Physical Insights into Phosphorene Transistor Degradation under Exposure to Atmospheric Conditions and Electrical Stress},
   author = {Kumar, Jeevesh and Ansh and Yadav, Asha and Singh, Anant and Naclerio, Andrew and Zakharov, Dmitri and Kidambi, Piran and Shrivastava, Mayank},
   booktitle = {IEEE International Reliability Physics Symposium Proceedings},
  
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
   volume = {2020-April},
  
  
   year = {2020},
   keywords = {ATK,DFT,Phosphorene,Quantum,Raman},
  
   doi = {10.1109/IRPS45951.2020.9129123},
  
}
Uttam Kumar Basak, C. Roobala, Jaydeep K. Basu & Prabal K. Maiti, Size-dependent interaction of hydrophilic/hydrophobic ligand functionalized cationic and anionic nanoparticles with lipid bilayers, Journal of Physics Condensed Matter, Vol. 32(10), (2020)
Abstract    BibTeX    DOI: 10.1088/1361-648X/ab5770    URL: https://iopscience.iop.org/article/10.1088/1361-648X/ab5770/meta   
Abstract: We study the nature of nanoparticle (NPs)-membrane interaction as a function of nanoparticle size for different functionalization using molecular dynamics simulation. Zinc sulphide quantum dots of size, 2 nm and 4 nm are used as model NPs, and DLPC and DPPC lipid bilayers are used as model membranes. We use coarse-grained polarizable MARTINI model (MPW) to simulate the NPs and lipid bilayers. Our simulation results show that uncharged bare NPs penetrate the lipid bilayers and embed themselves within the hydrophobic core of the bilayer both in the gel and fluid phases. NPs of size 4 nm are shown to disrupt the bilayer. The bilayer recovers from the damages caused by smaller NPs of size 2 nm. In case of either purely hydrophilic or hybrid (with hydrophilic/hydrophobic ratio of 2:1) ligand-functionalized NPs of smaller size (shell size 2 nm), only cationic NPs bind to the bilayer. However, for larger NPs with a shell size of 4 nm, both anionic and cationic hybrid functionalized NPs bind to the bilayer. The performance of standard Martini (SM) force field for the charged NP/bilayer systems has also been tested and compared with the results obtained using MPW model. Although the overall trend that the cationic NPs interact strongly with the bilayers than their anionic counterparts has been captured correctly using SM, the adsorption behaviour of the functionalized NPs differ significantly in the SM force field. The interaction of anionic NPs with both fluid and gel bilayers has been observed to be least accurately represented in the SM force field.
BibTeX:
@article{KumarBasak2020,
   title = {Size-dependent interaction of hydrophilic/hydrophobic ligand functionalized cationic and anionic nanoparticles with lipid bilayers},
   author = {Kumar Basak, Uttam and Roobala, C. and Basu, Jaydeep K. and Maiti, Prabal K.},
  
   journal = {Journal of Physics Condensed Matter},
  
  
   volume = {32},
   number = {10},
  
   year = {2020},
   keywords = {coarse-grained molecular dynamics simulation,hydrophilic/hydrophobic nanoparticle,nanoparticle (NP)-membrane interaction,standard versus polarizable Martini model (MPW),zinc sulphide (ZnS) quantum dot},
  
   doi = {10.1088/1361-648X/ab5770},
   url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab5770/meta},
}
P. Kumari, S. Majumder, S. Rani, A.K. Nair, K. Kumari, M. Venkata Kamalakar & S.J. Ray, High efficiency spin filtering in magnetic phosphorene, Physical Chemistry Chemical Physics, Vol. 22(10), pp. 5893--5901 (2020)
Abstract    BibTeX    DOI: 10.1039/c9cp05390e   
Abstract: Phosphorene has a unique set of characteristics such as a semiconducting nature, good carrier mobility and low-spin orbit coupling aspects which makes it a highly prospective two dimensional material for cross-hybrid architectures in nanoelectronics, spintronics, and optoelectronics. In the spintronic context, the creation of a stable magnetic order in phosphorene can be immensely beneficial for designing phosphorene spin circuits. In this work, we present high efficiency spin filtering behaviour in magnetically rendered phosphorene. First, we calculate the effect of doping various 3d block elements in phosphorene to introduce a stable magnetic order. Next, by varying doping concentrations in distinct doping configurations, an extensive phase diagram has been obtained depicting the presence of various electronic and magnetic states. This allows us to achieve a high magnetisation in the presence of various transition metal atoms, with a spin polarisation of ∼100% in half-metallic regimes. The transport behaviour reveals a map of the spin injection efficiency showing enhancement with doping concentration and reaching a perfect spin filtering capacity of ∼100% in the presence of Ti, Cr, Mn, Co, and Fe atoms. The present results offer new insights into engineered designs of multi-functional phosphorene spintronic circuits.
BibTeX:
@article{Kumari2020,
   title = {High efficiency spin filtering in magnetic phosphorene},
   author = {Kumari, P. and Majumder, S. and Rani, S. and Nair, A. K. and Kumari, K. and Kamalakar, M. Venkata and Ray, S. J.},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry},
   volume = {22},
   number = {10},
   pages = {5893--5901},
   year = {2020},
  
  
   doi = {10.1039/c9cp05390e},
  
}
Anna W. Kuziel, Karolina Z. Milowska, Pak Lee Chau, Slawomir Boncel, Krzysztof K. Koziol, Noorhana Yahya & Mike C. Payne, The True Amphipathic Nature of Graphene Flakes: A Versatile 2D Stabilizer, Advanced Materials, Vol. 32(34), pp. 2000608 (2020)
Abstract    BibTeX    DOI: 10.1002/adma.202000608    URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202000608   
Abstract: The fundamental colloidal properties of pristine graphene flakes remain incompletely understood, with conflicting reports about their chemical character, hindering potential applications that could exploit the extraordinary electronic, thermal, and mechanical properties of graphene. Here, the true amphipathic nature of pristine graphene flakes is demonstrated through wet-chemistry testing, optical microscopy, electron microscopy, and density functional theory, molecular dynamics, and Monte Carlo calculations, and it is shown how this fact paves the way for the formation of ultrastable water/oil emulsions. In contrast to commonly used graphene oxide flakes, pristine graphene flakes possess well-defined hydrophobic and hydrophilic regions: the basal plane and edges, respectively, the interplay of which allows small flakes to be utilized as stabilizers with an amphipathic strength that depends on the edge-to-surface ratio. The interactions between flakes can be also controlled by varying the oil-to-water ratio. In addition, it is predicted that graphene flakes can be efficiently used as a new-generation stabilizer that is active under high pressure, high temperature, and in saline solutions, greatly enhancing the efficiency and functionality of applications based on this material.
BibTeX:
@article{Kuziel2020,
   title = {The True Amphipathic Nature of Graphene Flakes: A Versatile 2D Stabilizer},
   author = {Kuziel, Anna W. and Milowska, Karolina Z. and Chau, Pak Lee and Boncel, Slawomir and Koziol, Krzysztof K. and Yahya, Noorhana and Payne, Mike C.},
  
   journal = {Advanced Materials},
  
   publisher = {Wiley-VCH Verlag},
   volume = {32},
   number = {34},
   pages = {2000608},
   year = {2020},
   keywords = {Pickering emulsions,graphene flakes,interfacial self-assembly,stabilizers},
  
   doi = {10.1002/adma.202000608},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202000608},
}
Nicholas A. Lanzillo, Lawrence Clevenger, Robert R. Robison & Daniel C. Edelstein, Structural and transport properties of Cu/Ta(N)/Cu interfaces in vertical interconnects, Journal of Applied Physics, Vol. 127(12), pp. 125705 (2020)
Abstract    BibTeX    DOI: 10.1063/1.5143741    URL: http://aip.scitation.org/doi/10.1063/1.5143741   
Abstract: We use first-principles calculations to investigate the structural and transport properties of various Cu/Ta(N)/Cu interface stacks, which are representative of the metal interfaces located at the bottom of vertical interconnects in state-of-the-art back-end-of-line technology. In particular, we consider approximately 2-nm thick layers of several different Ta-based barrier layers sandwiched between two Cu(111) layers, including TaN, α-Ta, β-Ta, and a bilayer TaN/ α-Ta structure. Our results highlight that the bilayer Cu/TaN/ α-Ta/Cu structure shows both an attractive combination of low electrical resistance and superior dielectric adhesion. We also find that inelastic phonon transport across the interface structures is largely determined by the frequency overlap of the bulk-like phonon density of states of each metal layer. Our results are fed into a simple interconnect performance benchmarking model based on a single-driver signal wire, where we find that metal barrier optimization can result in a net 2.5% stage delay reduction without comprising reliability.
BibTeX:
@article{Lanzillo2020,
   title = {Structural and transport properties of Cu/Ta(N)/Cu interfaces in vertical interconnects},
   author = {Lanzillo, Nicholas A. and Clevenger, Lawrence and Robison, Robert R. and Edelstein, Daniel C.},
  
   journal = {Journal of Applied Physics},
  
   publisher = {American Institute of Physics Inc.},
   volume = {127},
   number = {12},
   pages = {125705},
   year = {2020},
  
  
   doi = {10.1063/1.5143741},
   url = {http://aip.scitation.org/doi/10.1063/1.5143741},
}
Karin Larsson, The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces, C — Journal of Carbon Research, Vol. 6(2), pp. 22 (2020)
Abstract    BibTeX    DOI: 10.3390/c6020022    URL: https://www.mdpi.com/2311-5629/6/2/22   
Abstract: The combined effects of geometrical structure and chemical composition on the diamond surface electronic structures have been investigated in the present study by using high-level theoretical calculations. The effects of diamond surface planes [(111) vs. (100)], surface terminations (H, F, OH, Oontop, Obridge, vs. NH2), and substitutional doping (B, N vs. P), were of the largest interest to study. As a measure of different electronic structures, the bandgaps, work functions, and electron affinities have been used. In addition to the effects by the doping elements, the different diamond surface planes [(111) vs. (100)] were also observed to cause large differences in the electronic structures. With few exceptions, this was also the case for the surface termination species. For example, Oontop-termination was found to induce surface electron conductivities for all systems in the present study (except for a non-doped (100) surface). The other types of surface terminating species induced a reduction in bandgap values. The calculated bandgap ranges for the (111) surface were 3.4–5.7 (non-doping), and 0.9–5.3 (B-doping). For the (100) surface, the ranges were 0.9–5.3 (undoping) and 3.2–4.3 (B-doping). For almost all systems in the present investigation, it was found that photo-induced electron emission cannot take place. The only exception is the non-doped NH2-terminated diamond (111) surface, for which a direct photo-induced electron emission is possible.
BibTeX:
@article{Larsson2020,
   title = {The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces},
   author = {Larsson, Karin},
  
   journal = {C — Journal of Carbon Research},
  
   publisher = {MDPI AG},
   volume = {6},
   number = {2},
   pages = {22},
   year = {2020},
   keywords = {band gap,diamond,doping,electron affinity,electron emission,electronic structure,surface termination,work function},
  
   doi = {10.3390/c6020022},
   url = {https://www.mdpi.com/2311-5629/6/2/22},
}
Yangjin Lee, Jahyun Koo, Sol Lee, Jun Yeong Yoon, Kangwon Kim, Myeongjin Jang, Jeongsu Jang, Jeongheon Choe, Bao Wen Li, Chinh Tam Le, Farman Ullah, Yong Soo Kim, Jun Yeon Hwang, Won Chul Lee, Rodney S. Ruoff, Hyeonsik Cheong, Jinwoo Cheon, Hoonkyung Lee & Kwanpyo Kim, Universal Oriented van der Waals Epitaxy of 1D Cyanide Chains on Hexagonal 2D Crystals, Advanced Science, Vol. 7(4), pp. 1900757 (2020)
Abstract    BibTeX    DOI: 10.1002/advs.201900757    URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201900757   
Abstract: The atomic or molecular assembly on 2D materials through the relatively weak van der Waals interaction is quite different from the conventional heteroepitaxy and may result in unique growth behaviors. Here, it is shown that straight 1D cyanide chains display universal epitaxy on hexagonal 2D materials. A universal oriented assembly of cyanide crystals (AgCN, AuCN, and Cu0.5Au0.5CN) is observed, where the chains are aligned along the three zigzag lattice directions of various 2D hexagonal crystals (graphene, h-BN, WS2, MoS2, WSe2, MoSe2, and MoTe2). The potential energy landscape of the hexagonal lattice induces this preferred alignment of 1D chains along the zigzag lattice directions, regardless of the lattice parameter and surface elements as demonstrated by first-principles calculations and parameterized surface potential calculations. Furthermore, the oriented microwires can serve as crystal orientation markers, and stacking-angle-controlled vertical 2D heterostructures are successfully fabricated by using them as markers. The oriented van der Waals epitaxy can be generalized to any hexagonal 2D crystals and will serve as a unique growth process to form crystals with orientations along the zigzag directions by epitaxy.
BibTeX:
@article{Lee2020,
   title = {Universal Oriented van der Waals Epitaxy of 1D Cyanide Chains on Hexagonal 2D Crystals},
   author = {Lee, Yangjin and Koo, Jahyun and Lee, Sol and Yoon, Jun Yeong and Kim, Kangwon and Jang, Myeongjin and Jang, Jeongsu and Choe, Jeongheon and Li, Bao Wen and Le, Chinh Tam and Ullah, Farman and Kim, Yong Soo and Hwang, Jun Yeon and Lee, Won Chul and Ruoff, Rodney S. and Cheong, Hyeonsik and Cheon, Jinwoo and Lee, Hoonkyung and Kim, Kwanpyo},
  
   journal = {Advanced Science},
  
   publisher = {John Wiley and Sons Inc.},
   volume = {7},
   number = {4},
   pages = {1900757},
   year = {2020},
   keywords = {1D cyanide chains,2D hexagonal crystals,oriented van der Waals epitaxy,vertical heterostructures},
  
   doi = {10.1002/advs.201900757},
   url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201900757},
}
Jinho Lee, Young In Jhon, Kyungtaek Lee, Young Min Jhon & Ju Han Lee, Nonlinear optical properties of arsenic telluride and its use in ultrafast fiber lasers, Scientific Reports, Vol. 10(1), pp. 1--13 (2020)