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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Sonal Agrawal, Anurag Srivastava & Gaurav Kaushal, DFT Analysis of Different Shaped Cu Nanowires for Interconnect Application,
Abstract    BibTeX   
Abstract: In the present work, Density functional theory (DFT) based comparative analysis has been implemented to analyze the structural stability, electronic and transport properties of Copper (Cu) nanowires with varied morphologies and diameters. The calculation of formation energy shows the stability of Cu nanowires increases with increasing the diameter. Further, from the transport properties analysis, it confirms that the rectangular morphology of Cu nanowire at 1.8 nm diameter shows linear I-V characteristics and significantly low interconnect parameters i.e. kinetic inductance and quantum capacitance in comparison to other morphologies and diameters of Cu nanowires, and which is good for interconnect perspective. Hence, it can be concluded that Cu nanowire with 1.8 nm diameter of rectangular morphology may be a possible candidate for interconnect application.
BibTeX:
@article{Agrawal,
   title = {DFT Analysis of Different Shaped Cu Nanowires for Interconnect Application},
   author = {Agrawal, Sonal and Srivastava, Anurag and Kaushal, Gaurav},
  
  
  
  
  
  
  
  
   keywords = {1 Copper nanowires,Dynamical parameters,Interconnects,morphology},
  
  
  
}
Deepankara V. Shastri, J. John Donald Raj & Kantha D. Arunachalam, Feasibility of ZrSiO4 as reference signature in naturally-occurring radioactive elements for the application of radioactivity monitoring, Chemosphere, Vol. 286(Pt 3), pp. 131942 (2022)
Abstract    BibTeX    DOI: 10.1016/j.chemosphere.2021.131942    URL: https://pubmed.ncbi.nlm.nih.gov/34426265/   
Abstract: Radioactivity monitoring post-cold war has become more complex due to the nuclear fallout and the surge in use of radioactive materials. This requires novel methods to detect, trace and distinguish natural and anthropogenic radioactive sources in the environment. We explored the feasibility of using ZrSiO4 (Zircon), as a reference signature for radioactivity monitoring due to the unique phenomenon of metamictization. We investigated the variations in microstructural properties of Zircon samples collected from a proposed Uranium site to identify these signatures using analytical techniques such as Gamma-ray Spectroscopy, XRD and Raman spectrum analysis. Besides elevated levels of radioactivity, the samples exhibited distinct properties such as increased lattice parameters observed from the XRD analysis and dramatic broadening of A1g (439 cm−1) and B1g (1008 cm−1) vibrational modes in the Raman spectrum. Structural parameters were further analyzed by modeling the crystal from experimentally observed lattice parameters. Ab-initio calculations were then performed on the modeled structure providing more insight into the microstructural variations. Samples collected from proposed Uranium mines indicate an increase of 1.226% and 0.9389% in Si–O and Zr–O bond lengths of the Zircon crystal signifying the ongoing process of metamictization from radiation damage. By correlating radioactivity levels with the lattice parameters variations of the collected samples, the study establishes a linear relation between the degree of damage to a mineral's crystal structure and the amount of radioactivity. We propose to use the variations in damage found in a mineral's structure as a nuclear forensic signature for advanced assessment of accumulated radioactivity in a particular geographical location.
BibTeX:
@article{Shastri2022,
   title = {Feasibility of ZrSiO4 as reference signature in naturally-occurring radioactive elements for the application of radioactivity monitoring},
   author = {Shastri, Deepankara V and Raj J, John Donald and Arunachalam, Kantha D.},
  
   journal = {Chemosphere},
  
   publisher = {Chemosphere},
   volume = {286},
   number = {Pt 3},
   pages = {131942},
   year = {2022},
   keywords = {Deepankara V Shastri,John Donald Raj J,Kantha D Arunachalam,MEDLINE,NCBI,NIH,NLM,National Center for Biotechnology Information,National Institutes of Health,National Library of Medicine,PubMed Abstract,doi:10.1016/j.chemosphere.2021.131942,pmid:34426265},
  
   doi = {10.1016/j.chemosphere.2021.131942},
   url = {https://pubmed.ncbi.nlm.nih.gov/34426265/},
}
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},
  
}
Sonal Agrawal, Gaurav Kaushal & Anurag Srivastava, Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing, Chemical Physics Letters, Vol. 762 pp. 138121 (2021)
Abstract    BibTeX    DOI: 10.1016/j.cplett.2020.138121   
Abstract: The sensitivity of Volatile Organic Compounds (VOCs) (methanol, ethanol, isopropanol, and isobutanol) on the surface of two dimensional (2D) nitrogenated graphene (C3N) sheet, has been investigated using density functional theory (DFT) and non-equilibrium Green's function (NEGF) based ab-initio approach. The effect of adsorption of these organic compounds over C3N surface has been analysed by considering the variations in electronic band structure, density of states, charge transfer and current-voltage analysis. The consequence of adsorption of methanol, ethanol, acetone, isopropanol, and isobutanol shows the variation in electronic and transport properties, hence its sensitivity. The study confirms that the C3N sheet is relatively better sensor for acetone as well as isopropanol, measured with 71% and 59.51% sensitivity, respectively, in comparison to the other considered volatile organic compounds.
BibTeX:
@article{Agrawal2021,
   title = {Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing},
   author = {Agrawal, Sonal and Kaushal, Gaurav and Srivastava, Anurag},
  
   journal = {Chemical Physics Letters},
  
   publisher = {Elsevier B.V.},
   volume = {762},
  
   pages = {138121},
   year = {2021},
   keywords = {Bandgap,C3N sheet,DFT,Recovery time,Sensing,Volatile organic compounds},
  
   doi = {10.1016/j.cplett.2020.138121},
  
}
Sonal Agrawal, Gaurav Kaushal & Anurag Srivastava, Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping, MRS Advances, pp. 1--6 (2021)
Abstract    BibTeX    DOI: 10.1557/s43580-021-00121-1    URL: https://link.springer.com/article/10.1557/s43580-021-00121-1   
Abstract: The effect of oxygen (O) doping in Zigzag graphene nanoribbons (GNR) has been investigated in terms of their stability and electronic properties, using a density-functional theory-based ab-initio approach. The Zigzag GNR has been subjected to mono vacancy, and decorated with three possible sites of oxygen impurities around the monovacancy (MV). The stability of the systems has been analyzed in terms of cohesive energy and the electronic properties in terms of band structure and density of states profiles. The cohesive energy calculations suggest that the formation of the pyridine-type defects with oxygen doping has nearly the same stability as in case of monovacancy introduced system. From the electronic band structure and density of state profile, it has been observed that the metallicity of the ZGNR enhances with O doping, which can further be validated through the increase in density of states at the Fermi level, as well as the electron density and electron difference density profiles. This enhanced metallicity in ZGNR defends its possible application as metallic electrodes and interconnects in the electronic industry. Graphic abstract: [Figure not available: see fulltext.]Geometry, bandstructure, density of states and electron difference density of oxygen decoratedMVZGNR.
BibTeX:
@article{Agrawal2021b,
   title = {Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping},
   author = {Agrawal, Sonal and Kaushal, Gaurav and Srivastava, Anurag},
  
   journal = {MRS Advances},
  
   publisher = {Springer},
  
  
   pages = {1--6},
   year = {2021},
   keywords = {Applied and Technical Physics,Biomaterials,Characterization and Evaluation of Materials,Materials Engineering,Materials Science,Nanotechnology,general},
  
   doi = {10.1557/s43580-021-00121-1},
   url = {https://link.springer.com/article/10.1557/s43580-021-00121-1},
}
Sonal Agrawal, Anurag Srivastava & Gaurav Kaushal, Bandgap engineering in Ga and P doped armchair graphene nanoribbons: DFT analysis, Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.05.706    URL: https://linkinghub.elsevier.com/retrieve/pii/S2214785321045922   
Abstract: The paper reports a study, on calculations performed through plane wave Density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) formalism, to analyze the electronic and structural properties of armchair graphene nanoribbons (AGNR) doped with Phosphorous (P) (N type), and Gallium (Ga) (P type), with two different doping concentration viz 6.25% and 12.5%. It has been observed that (3, 0) Pristine AGNR exhibit a band gap of 1.06 eV. While, on doping with P, and Ga induce metallicity in AGNR, where with increasing doping concentration current increases linearly in Ga doped AGNR whereas, with increasing concentration of P, current decreases in P doped AGNR but AGNR remains Metallic. AGNRs with 6.25% doping concentration can be used as interconnect application due to linear rise in current and other counterparts can be used in electrode of transistor.
BibTeX:
@article{Agrawal2021a,
   title = {Bandgap engineering in Ga and P doped armchair graphene nanoribbons: DFT analysis},
   author = {Agrawal, Sonal and Srivastava, Anurag and Kaushal, Gaurav},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.05.706},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2214785321045922},
}
Sonal Agrawal, Anurag Srivastava & Gaurav Kaushal, Understanding Electron Transport in oxygen decorated Zigzag Graphene nanoribbons for nanoscale interconnects, pp. 21--24 (2021)
Abstract    BibTeX    DOI: 10.1109/NANO51122.2021.9514303    URL: https://ieeexplore.ieee.org/document/9514303/   
Abstract: Density functional theory with non-equilibrium Green's function has been used to extract the current voltage behaviour, fermi velocities and dynamical parameters of Oxygen (O) doped Zigzag Graphene Nano ribbons (GNRs). The Zigzag GNR has been subjected to monovacancy, and decorated with oxygen impurities at three possible sites around the Monovacancy (MV). The transport properties of these structures have been analysed in terms of transmission spectrum, I- V characteristics, transmission pathways and the dynamical parameters (kinetic inductance and quantum capacitance) of oxygen decorated ZGNRs. It has been observed that both linear I- V characteristics and improved dynamical parameters of 20- MVZGNR are relatively suitable for interconnect application in comparison to its other counterparts.
BibTeX:
@inproceedings{Agrawal2021c,
   title = {Understanding Electron Transport in oxygen decorated Zigzag Graphene nanoribbons for nanoscale interconnects},
   author = {Agrawal, Sonal and Srivastava, Anurag and Kaushal, Gaurav},
   booktitle = {2021 IEEE 21st International Conference on Nanotechnology (NANO)},
  
  
   publisher = {IEEE},
  
  
   pages = {21--24},
   year = {2021},
  
  
   doi = {10.1109/NANO51122.2021.9514303},
   url = {https://ieeexplore.ieee.org/document/9514303/},
}
T. Aull, E. Şaşıoğlu & I. Mertig, First principles design of Ohmic spin diodes based on quaternary Heusler compounds, Applied Physics Letters, Vol. 118(5), pp. 052405 (2021)
Abstract    BibTeX    DOI: 10.1063/5.0037085    URL: https://aip.scitation.org/doi/10.1063/5.0037085   
Abstract: The Ohmic spin diode (OSD) is a recent concept in spintronics, which is based on half-metallic magnets and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform t...
BibTeX:
@article{Aull2021,
   title = {First principles design of Ohmic spin diodes based on quaternary Heusler compounds},
   author = {Aull, T. and Şaşıoğlu, E. and Mertig, I.},
  
   journal = {Applied Physics Letters},
  
   publisher = {AIP Publishing LLC AIP Publishing},
   volume = {118},
   number = {5},
   pages = {052405},
   year = {2021},
  
  
   doi = {10.1063/5.0037085},
   url = {https://aip.scitation.org/doi/10.1063/5.0037085},
}
Hengxing Bao, Hao Tian, Changjie Dai, Xu Li, Yandong Guo, Yurong Yang & Di Wu, First-Principles Studies of the Tunneling Properties through Ferroelectric/Ferromagnetic van der Waals Heterostructures, The Journal of Physical Chemistry C, Vol. 125(26), pp. 14438--14445 (2021)
Abstract    BibTeX    DOI: 10.1021/ACS.JPCC.1C02804    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02804   
Abstract: Two-dimensional (2D) ferroelectric/ferromagnetic van der Waals heterostructures (vdWHs) possess more than one ferric order and coupling effect, showing great application potential in information-processing devices. In the present work, we construct a graphene/In2Se3/CrI3/graphene vdWH to investigate its electronic and tunneling transport properties using first-principles calculations and the nonequilibrium Green function–density functional theory method. Two states are obtained in the vdWH, and they can be switched by the reversal of the polarization in the In2Se3 layer. One state shows nearly 100% spin-polarization around the Fermi level and another state with the opposite polarization direction shows no spin-polarization. Furthermore, in the transport property calculations, near-hole-conducting properties in one state and near-electron-conducting properties in another state are discovered, and they can be converted to each other with the polarization in In2Se3 reversed. Our results provide a new route to build an electric device in the nanoscale and to explore new potential applications of vdWHs.
BibTeX:
@article{Bao2021,
   title = {First-Principles Studies of the Tunneling Properties through Ferroelectric/Ferromagnetic van der Waals Heterostructures},
   author = {Bao, Hengxing and Tian, Hao and Dai, Changjie and Li, Xu and Guo, Yandong and Yang, Yurong and Wu, Di},
  
   journal = {The Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {125},
   number = {26},
   pages = {14438--14445},
   year = {2021},
  
  
   doi = {10.1021/ACS.JPCC.1C02804},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02804},
}
G.R. Berdiyorov, E. Elbashier, G. Carchini, I.A. Hussein & A. Sakhaee-Pour, The effect of vacancy defects on the adsorption of methane on calcite 104 surface, Journal of Materials Research and Technology, Vol. 14 pp. 3051--3058 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jmrt.2021.08.091    URL: https://linkinghub.elsevier.com/retrieve/pii/S2238785421009194   
Abstract: Density functional theory calculations are used to study the effect of vacancy defects (ionic Ca and charge neutral CO3) on the adsorption properties of CH4 molecule on different calcite surfaces. Both types of vacancy defect results in strong adsorption of the gas molecules as compared to defect-free sample. For example, for the 104 surface of the material the methane molecules gets adsorbed stronger by 63.6% and 24.4% for Ca and CO3 vacancy defects, respectively. Such enhanced adsorption of the CH4 molecule due to the presence of the vacancy defects is also obtained for the other surface symmetries. Electronic structure calculations show that the latter is due to the orbital-overlap/hybridization between the organic molecules and the substrate. Adsorption capacity of the calcite also increases due to the presence of the defect. Vacancy defects also create energy barriers for the migration of CH4 on the surface of calcite as revealed in our nudged elastic band calculations. The effect on the CH4 adsorption and migration becomes more pronounced in the case of Ca vacancy defect. These findings could be of practical importance for, e.g., estimating ultimate gas recovery.
BibTeX:
@article{Berdiyorov2021c,
   title = {The effect of vacancy defects on the adsorption of methane on calcite 104 surface},
   author = {Berdiyorov, G.R. and Elbashier, E. and Carchini, G. and Hussein, I.A. and Sakhaee-Pour, A.},
  
   journal = {Journal of Materials Research and Technology},
  
   publisher = {Elsevier},
   volume = {14},
  
   pages = {3051--3058},
   year = {2021},
  
  
   doi = {10.1016/j.jmrt.2021.08.091},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2238785421009194},
}
G.R. Berdiyorov & H. Hamoudi, Creating graphene geometry diodes through fluorination: First-principles studies, Computational Materials Science, Vol. 188 pp. 110209 (2021)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.110209    URL: https://linkinghub.elsevier.com/retrieve/pii/S092702562030700X   
Abstract: Using density functional theory in combination with Green's functional formalism we study the possibility of creating geometry diodes from monolayer graphene through spatial fluorination. The system shows better diode properties (i.e, larger current rectification and smaller differential resistance) as compared to our reference sample, where the asymmetry is created by direct structural nano-patterning. Depending on the value of the bias voltage, current rectification more than one order of magnitude can be obtained in the fluorinated system. The obtained results are explained in terms of nano-scale charge localization in the system as revealed in the analysis of transmission eigenstates and molecular projected self-consistent Hamiltonian states. These findings show the potential of fluorination in creating graphene geometry diodes for practical applications.
BibTeX:
@article{Berdiyorov2021,
   title = {Creating graphene geometry diodes through fluorination: First-principles studies},
   author = {Berdiyorov, G.R. and Hamoudi, H.},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {188},
  
   pages = {110209},
   year = {2021},
  
  
   doi = {10.1016/j.commatsci.2020.110209},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S092702562030700X},
}
G.R. Berdiyorov & H. Hamoudi, Effect of insulator thickness on the electronic transport through CNT-HfO 2 -Au junction for optical rectenna applications, Surfaces and Interfaces, Vol. 22 pp. 100823 (2021)
Abstract    BibTeX    DOI: 10.1016/j.surfin.2020.100823   
Abstract: Using density functional theory in combination with nonequilibrium Green's functional formalism we study the effect of the insulating layer on the current rectification properties of CNT-HfO-Au junction, which has a great potential for optical rectenna applications. We found that the asymmetricity (i.e., the rectification ratio) and nonlinearity averaged over the bias voltages increase linearly with the layer thickness whereas the differential resistance increases exponentially with increasing . The obtained results are explained using the analysis of density of states, transmission spectra, electrostatic potential profile and molecular projected self-consistent Hamiltonian states. These findings can be useful for creating CNT-based diodes with desired performance metrics for different optoelectronic applications.
BibTeX:
@article{Berdiyorov2021a,
   title = {Effect of insulator thickness on the electronic transport through CNT-HfO 2 -Au junction for optical rectenna applications},
   author = {Berdiyorov, G.R. and Hamoudi, H.},
  
   journal = {Surfaces and Interfaces},
  
   publisher = {Elsevier BV},
   volume = {22},
  
   pages = {100823},
   year = {2021},
  
  
   doi = {10.1016/j.surfin.2020.100823},
  
}
Golibjon.R. Berdiyorov, Mohamed E. Madjet & Khaled.A. Mahmoud, First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs, Membranes 2021, Vol. 11, Page 543, Vol. 11(7), pp. 543 (2021)
Abstract    BibTeX    DOI: 10.3390/MEMBRANES11070543    URL: https://www.mdpi.com/2077-0375/11/7/543/htm https://www.mdpi.com/2077-0375/11/7/543   
Abstract: The properties of two-dimensional (2D) layered membrane systems can be medullated by the stacking arrangement and the heterostructure composition of the membrane. This largely affects the performance and stability of such membranes. Here, we have used first-principle density functional theory calculations to conduct a comparative study of two heterostructural bilayer systems of the 2D-MXene (Ti3C2T2, T = F, O, and OH) sheets with graphene and silver nanoparticles (AgNPs). For all considered surface terminations, the binding energy of the MXene/graphene and MXene/AgNPs bilayers increases as compared with graphene/graphene and MXene/MXene bilayer structures. Such strong interlayer interactions are due to profound variations of electrostatic potential across the layers. Larger interlayer binding energies in MXene/graphene systems were obtained even in the presence of water molecules, indicating enhanced stability of such a hybrid system against delamination. We also studied the structural properties of Ti3C2X2 MXene (X = F, O and OH) decorated with silver nanoclusters Agn (n ≤ 6). We found that regardless of surface functionalization, Ag nanoclusters were strongly adsorbed on the surface of MXene. In addition, Ag nanoparticles enhanced the binding energy between MXene layers. These findings can be useful in enhancing the structural properties of MXene membranes for water purification applications.
BibTeX:
@article{Berdiyorov2021b,
   title = {First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs},
   author = {Berdiyorov, Golibjon. R. and Madjet, Mohamed E. and Mahmoud, Khaled. A.},
  
   journal = {Membranes 2021, Vol. 11, Page 543},
  
   publisher = {Multidisciplinary Digital Publishing Institute},
   volume = {11},
   number = {7},
   pages = {543},
   year = {2021},
   keywords = {AgNPs,DFT,MXene,graphene,membrane separation},
  
   doi = {10.3390/MEMBRANES11070543},
   url = {https://www.mdpi.com/2077-0375/11/7/543/htm https://www.mdpi.com/2077-0375/11/7/543},
}
Gabriele Boschetto, Tieying Xu, Mohamad Yehya, Jerome Thireau, Alain Lacampagne, Benoit Charlot, Thierry Gil & Aida Todri-Sanial, Exploring 1D and 2D Nanomaterials for Health Monitoring Wearable Devices, pp. 1--4 (2021)
Abstract    BibTeX    DOI: 10.1109/fleps51544.2021.9469864   
Abstract: In this work we explore 1D and 2D nanomaterials (carbon nanotubes and MoS2, respectively) as the core sensing components of novel sensitive and highly flexible strain sensors to monitor patients' vital signs. We assess the materials performance following a multi-disciplinary and multi-level approach, starting from atomistic simulations, up to device fabrication and applications. We successfully developed a CNT-based sensor able to detect very low strain (2%), and with GF up to 60 at 120% strain. We tested such sensor for the detection of the respiratory rate in living beings, and we showed that these materials are excellent candidates to be used for the development of next generation health monitoring wearable devices.
BibTeX:
@inproceedings{Boschetto2021,
   title = {Exploring 1D and 2D Nanomaterials for Health Monitoring Wearable Devices},
   author = {Boschetto, Gabriele and Xu, Tieying and Yehya, Mohamad and Thireau, Jerome and Lacampagne, Alain and Charlot, Benoit and Gil, Thierry and Todri-Sanial, Aida},
  
  
  
   publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
  
  
   pages = {1--4},
   year = {2021},
  
  
   doi = {10.1109/fleps51544.2021.9469864},
  
}
Biao Cai, Yipeng Zhao, Zhe Zhang & Gang Ouyang, Interfacial Charge Transfer and Photovoltaic Properties in C60/MoS2 0D–2D van der Waals Heterostructures, Physica Status Solidi - Rapid Research Letters, pp. 2100311 (2021)
Abstract    BibTeX    DOI: 10.1002/pssr.202100311    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/pssr.202100311 https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.202100311 https://onlinelibrary.wiley.com/doi/10.1002/pssr.202100311   
Abstract: Constructing 0D–2D mixed-dimensional van der Waals (MvdW) heterostructures is an effective strategy to improve photovoltaic properties of photovoltaic devices. However, addressing the underlying mechanism on the role of array periodicity of 0D and thickness of 2D components on the photovoltaic properties at the atomic-level still remains challenging. Herein, the interfacial charge transfer and photovoltaic conversion mechanism in C60/MoS2 0D–2D MvdWs based on the atomic-bond-relaxation consideration, Marcus theory, modified-detailed balance principle, and first-principles calculations are investigated. Compared with the case of monolayer MoS2, it is found that C60/MoS2 MvdW heterostructures have lower interface reflectivity and type II band alignment, leading to obvious improvement of power conversion efficiency (PCE) from 0.27% to 1.40%. Moreover, the photovoltaic properties can be tuned by changing the array periodicity of the C60 and the thickness of the MoS2, and the optimized PCE can be up to 5.35%. The results reveal that the modification of 0D C60 is an effective strategy to enhance the photovoltaic properties of MoS2-based solar cells.
BibTeX:
@article{Cai2021,
   title = {Interfacial Charge Transfer and Photovoltaic Properties in C60/MoS2 0D–2D van der Waals Heterostructures},
   author = {Cai, Biao and Zhao, Yipeng and Zhang, Zhe and Ouyang, Gang},
  
   journal = {Physica Status Solidi - Rapid Research Letters},
  
   publisher = {John Wiley & Sons, Ltd},
  
  
   pages = {2100311},
   year = {2021},
   keywords = {C60/MoS2,electron (hole) transfer rate,light absorptance,mixed-dimensional van der Waals heterostructures,power conversion efficiencies},
  
   doi = {10.1002/pssr.202100311},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/pssr.202100311 https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.202100311 https://onlinelibrary.wiley.com/doi/10.1002/pssr.202100311},
}
Carmen Cavallo, Giulio Calcagno, Rodrigo Pereira de Carvalho, Matthew Sadd, Bruno Gonano, C. Moyses Araujo, Anders E.C. Palmqvist & Aleksandar Matic, Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries, ACS Applied Energy Materials, Vol. 4(1), pp. 215--225 (2021)
Abstract    BibTeX    DOI: 10.1021/acsaem.0c02157    URL: https://dx.doi.org/10.1021/acsaem.0c02157 https://pubs.acs.org/doi/10.1021/acsaem.0c02157   
Abstract: A promising strategy to improve the rate performance of Li-ion batteries is to enhance and facilitate the insertion of Li ions into nanostructured oxides like TiO2. In this work, we present a systematic study of pentavalent-doped anatase TiO2 materials for third-generation high-rate Li-ion batteries. Mesoporous niobium-doped anatase beads (Nb-doped TiO2) with different Nb5+ doping (n-type) concentrations (0.1, 1.0, and 10% at.) were synthesized via an improved template approach followed by hydrothermal treatment. The formation of intrinsic n-type defects and oxygen vacancies under RT conditions gives rise to a metallic-type conduction due to a shift of the Fermi energy level. The increase in the metallic character, confirmed by electrochemical impedance spectroscopy, enhances the performance of the anatase bead electrodes in terms of rate capability and provides higher capacities both at low and fast charging rates. The experimental data were supported by density functional theory (DFT) calculations showing how a different n-type doping can be correlated to the same electrochemical effect on the final device. The Nb-doped TiO2 electrode materials exhibit an improved cycling stability at all the doping concentrations by overcoming the capacity fade shown in the case of pure TiO2 beads. The 0.1% Nb-doped TiO2-based electrodes exhibit the highest reversible capacities of 180 mAh g-1 at 1C (330 mA g-1) after 500 cycles and 110 mAh g-1 at 10C (3300 mA g-1) after 1000 cycles. Our experimental and computational results highlight the possibility of using n-type doped TiO2 materials as anodes in high-rate Li-ion batteries.
BibTeX:
@article{Cavallo2021,
   title = {Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries},
   author = {Cavallo, Carmen and Calcagno, Giulio and de Carvalho, Rodrigo Pereira and Sadd, Matthew and Gonano, Bruno and Araujo, C. Moyses and Palmqvist, Anders E.C. and Matic, Aleksandar},
  
   journal = {ACS Applied Energy Materials},
  
   publisher = {American Chemical Society},
   volume = {4},
   number = {1},
   pages = {215--225},
   year = {2021},
   keywords = {DFT calculation,Li-ion batteries,Rietveld refinement,high-rate batteries,mesoporous niobium doped anatase,n-type doped anode materials},
  
   doi = {10.1021/acsaem.0c02157},
   url = {https://dx.doi.org/10.1021/acsaem.0c02157 https://pubs.acs.org/doi/10.1021/acsaem.0c02157},
}
Zhouxin Chang, Feng Yu, Zhisong Liu, Zijun Wang, Jiangbing Li, Bin Dai & Jinli Zhang, Ni-Al mixed metal oxide with rich oxygen vacancies: CO methanation performance and density functional theory study, Chinese Journal of Chemical Engineering, (2021)
Abstract    BibTeX    DOI: 10.1016/j.cjche.2021.07.022    URL: https://linkinghub.elsevier.com/retrieve/pii/S1004954121003840   
Abstract: Ni-Al mixed metal oxides have been successfully prepared by high shear mixer (HSM) and coprecipitation (CP) methods for low temperature CO methanation. In this work, Ni-Al (HSM-CP) catalyst presented small Ni crystallite size and high surface area, which all contribute to the methanation reaction at low temperature conditions. The obtained Ni-Al (HSM-CP) sample exhibited a mass of defective oxygen, thereby accelerating the dissociation of CO and ultimately increasing the activity of the catalyst. Ni-Al (HSM-CP) catalyst offered the best activity with CO conversion=100 % and CH4 selectivity=93 % at 300 ℃, and the CH4 selectivity can reach 81.8 % at 200 °C. In situ Fourier transform infrared spectroscopy (FTIR) and density functional theory (DFT) show that CHO and COH intermediates with lower activation energy barriers are produced during the reaction, and hydrogen-assisted carbon-oxygen bond scission is more favorable.
BibTeX:
@article{Chang2021,
   title = {Ni-Al mixed metal oxide with rich oxygen vacancies: CO methanation performance and density functional theory study},
   author = {Chang, Zhouxin and Yu, Feng and Liu, Zhisong and Wang, Zijun and Li, Jiangbing and Dai, Bin and Zhang, Jinli},
  
   journal = {Chinese Journal of Chemical Engineering},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.cjche.2021.07.022},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S1004954121003840},
}
Satyendra Singh Chauhan, Premlata Narwariya, A.K. Shrivasatava & Pankaj Srivastava, Electronic and transport properties of nitrogen and boron doped zigzag silicon carbide nanoribbons: First principle study, Solid State Communications, Vol. 338 pp. 114476 (2021)
Abstract    BibTeX    DOI: 10.1016/j.ssc.2021.114476   
Abstract: We have performed a theoretical ab-initio calculation for the stability and electronic properties of pristine as well as Boron and Nitrogen doped zigzag silicon carbide Nanoribbons (ZSiCNR). We observed that the boron and nitrogen atoms energetically prefer to be localized at the edges of the nanoribbons. However, boron preferentially substitutes at silicon site and nitrogen prefers to occupy carbon site. The energy calculation reveals that the nitrogen substitution is the most preferred configuration in terms of stability. The substitution of boron and nitrogen impurity atom transforms narrow band gap semiconductor to metallic systems at most of doping sites.
BibTeX:
@article{Chauhan2021,
   title = {Electronic and transport properties of nitrogen and boron doped zigzag silicon carbide nanoribbons: First principle study},
   author = {Chauhan, Satyendra Singh and Narwariya, Premlata and Shrivasatava, A. K. and Srivastava, Pankaj},
  
   journal = {Solid State Communications},
  
   publisher = {Pergamon},
   volume = {338},
  
   pages = {114476},
   year = {2021},
   keywords = {Band gap,Density functional theory,Doping,SiC nanoribbons},
  
   doi = {10.1016/j.ssc.2021.114476},
  
}
Arvind Chavda, Biren Patel, Priyanka Marathey, Indrajit Mukhopadhyay & Abhijit Ray, Articulating effect of low copper content on structure and optoelectronic properties of spray deposited Cu2ZnSnS4 thin films – From experiment and first-principles investigations, Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 263 pp. 114912 (2021)
Abstract    BibTeX    DOI: 10.1016/j.mseb.2020.114912   
Abstract: Improvement in the efficiency of truly inexpensive spray-pyrolysed Cu2ZnSnS4 (CZTS) thin film solar cells demands both the minimal presence of secondary phases as well as low carrier concentration. The present work deals with a strategy to obtain high quality spray pyrolysed CZTS films with low carrier concentration by controlling Cu-precursor concentration ([Cu2+]). By reducing [Cu2+] from 0.0136 M to 0.0129 M, film's microstrain changes from compressive (1.76 × 10−3) to tensile (5.89 × 10−3) in nature, allowing the suppression of secondary phase formation. At an optimally low [Cu2+] of 0.0122 M the film shows pure phase, a lower tensile strain and a free carrier concentration of 3 × 1018 cm−3 with p-type conductivity and a high mobility of 3.22 cm2/Vs. Interfacial charge transfer is also promoted in this condition which is verified from electrochemical impedance spectroscopy. Moreover, the consequence of the modulation in the electrical properties through precursor [Cu2+] on the electronic structure and its optical absorption properties are corroborated from first-principles calculation.
BibTeX:
@article{Chavda2021,
   title = {Articulating effect of low copper content on structure and optoelectronic properties of spray deposited Cu2ZnSnS4 thin films – From experiment and first-principles investigations},
   author = {Chavda, Arvind and Patel, Biren and Marathey, Priyanka and Mukhopadhyay, Indrajit and Ray, Abhijit},
  
   journal = {Materials Science and Engineering B: Solid-State Materials for Advanced Technology},
  
   publisher = {Elsevier Ltd},
   volume = {263},
  
   pages = {114912},
   year = {2021},
   keywords = {CZTS,Carrier concentration,First-principles calculation,Thin film},
  
   doi = {10.1016/j.mseb.2020.114912},
  
}
Chao Chen, Sha Yang, Guirong Su, Jingtai Li, Ji-Chang Ren & Wei Liu, Conductance Switching in Molecular Self-Assembled Monolayers for Application of Data Storage, The Journal of Physical Chemistry C, Vol. 125(1), pp. 1069--1074 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.0c09492    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09492 https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09492   
Abstract: By carrying out dispersion-inclusive density-functional theory computations, we propose a novel type of molecular memory based on the physisorbed and chemisorbed states of a layer of aromatic molecules on metal surfaces. As exemplified by hexachlorobenzene (C6Cl6) on Pt(111), we find that the self-assembled monolayer exhibits an intriguing bistable behavior: molecules can stay stable in either the physiosorbed state ("1") or the chemisorbed state ("0"), along with a moderate switching barrier. Correspondingly, our transport computations based on the nonequilibrium Green's function uncover a distinct conductance switching behavior of the molecular layer at the two states. Finally, we determine the thermal stability of the well-defined arrays and demonstrate the feasibility of using a molecule as a bit in an ordered pattern.
BibTeX:
@article{Chen2021,
   title = {Conductance Switching in Molecular Self-Assembled Monolayers for Application of Data Storage},
   author = {Chen, Chao and Yang, Sha and Su, Guirong and Li, Jingtai and Ren, Ji-Chang and Liu, Wei},
  
   journal = {The Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {125},
   number = {1},
   pages = {1069--1074},
   year = {2021},
  
  
   doi = {10.1021/acs.jpcc.0c09492},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c09492 https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09492},
}
Zhi Chen, Jun Cao, Yichao Zhang & Rong Zhong, Elucidating the influence of anchoring geometry on the electronic transport of carbon-atom chains, International Journal of Modern Physics B, Vol. 35(21), (2021)
Abstract    BibTeX    DOI: 10.1142/S0217979221502167   
Abstract: In this work, the transport properties of carbon atom chains sandwiched between Au (100) nanoelectrodes with different anchored structures have been studied using a combination of first principles and nonequilibrium Green's function. The results show that the transport properties of the carbon chain are not only related to the chain length and the number of C atoms (odd/even), but also related to the anchoring structure of nanoelectrodes. For the same chain length and bias voltage, the current of the H-H model is about three times that of the T-T model due to more charge transfer. Meanwhile, it was also found that the C atom in contact with the electrode has a large amount of charge transfer, which provides an effective way for the electronic doping of semiconductor devices. These findings can provide theoretical support for the design of molecular devices based on the C-chain.
BibTeX:
@article{Chen2021a,
   title = {Elucidating the influence of anchoring geometry on the electronic transport of carbon-atom chains},
   author = {Chen, Zhi and Cao, Jun and Zhang, Yichao and Zhong, Rong},
  
   journal = {International Journal of Modern Physics B},
  
   publisher = {World Scientific Publishing Company},
   volume = {35},
   number = {21},
  
   year = {2021},
   keywords = {First principles,I-V curves,charge transfer,odd-even oscillations,transport properties},
  
   doi = {10.1142/S0217979221502167},
  
}
Na Cheng, Feng Chen, Nan Wang, Zhuocong Xiao, Colm Durkan, Liuyue Zhang & Jianwei Zhao, Theoretical estimation of size effects on the electronic transport in tailored graphene nanoribbons, Physical Chemistry Chemical Physics, Vol. 23(2), pp. 1727--1737 (2021)
Abstract    BibTeX    DOI: 10.1039/d0cp04638h    URL: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp04638h https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp04638h   
Abstract: Due to the manufacturing error, the configuration of the graphene-based junction can be various. Theoretical simulations on the tailored graphene nanoribbon with the first-principle calculations revealed the effects on the electronic transportation.Focusing on the potential applications of tailored graphene nanoribbons (t-GNRs), in this work, we systematically study size effects on the electronic transport in t-GNR-based molecular junctions. As a result of the manufacturing error generated during the processing or synthesis of t-GNRs using techniques such as ion beam lithography, the final dimensions of the as-fabricated devices often deviate from the design values, giving rise to a size distribution around the mean value which could considerably affect the device performance. To simulate the effects of the manufacturing error, a series of t-GNR-based junctions with various dimensions have been modelled and systematically investigated using density functional theory (DFT) coupled with the non-equilibrium Green's function (NEGF). For junctions that consist of an acene chain connected with two graphene nanosheets, it is found that the chain length has little influence on the electronic transport and that, on the other hand, the junction conductivity is significantly altered by its width due to the different number and nature of the electron transfer pathways. Furthermore, increasing the width of the junction leads to a clear odd–even variation of decreasing amplitude in its transport behavior. These findings underpin further fundamental and device-based studies of t-GNRs.
BibTeX:
@article{Cheng2021,
   title = {Theoretical estimation of size effects on the electronic transport in tailored graphene nanoribbons},
   author = {Cheng, Na and Chen, Feng and Wang, Nan and Xiao, Zhuocong and Durkan, Colm and Zhang, Liuyue and Zhao, Jianwei},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry (RSC)},
   volume = {23},
   number = {2},
   pages = {1727--1737},
   year = {2021},
  
  
   doi = {10.1039/d0cp04638h},
   url = {https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp04638h https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp04638h},
}
B. Chettri, P.K. Patra, Tuan V. Vu, Cuong Q. Nguyen, Lalrinkima, Abu Yaya, Kingsley O. Obodo, Ngoc Thanh Thuy Tran, A. Laref & D.P. Rai, Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 126 pp. 114436 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2020.114436   
Abstract: We have investigated the electronic and optical properties of bilayer AA′ stacked hexagonal Boron Nitride (h-BN) with B and N vacancy defects by using density functional theory (DFT). The two single layers of h-BN are stacked in layers to form the h-BN bilayer. The inter-layer interaction between the two layers of h-BN bilayer is governed by the introduction of van der Waals potential (vdW). The calculated energy band gap for the pristine h-BN bilayer is found to be ∼4.56 eV. The density of states (DOS) and electronic band structure showed that both Boron and Nitrogen vacancies in bilayer h-BN results in magnetic ground state. Considering the presence of 1,3,4-Boron vacancies, half-metallic character is observed. However, the 2 Boron vacancy resulted in metallic character. The bilayer with 1,2,3,4-Nitrogen vacancies preserved the semiconducting band gaps of different width in both the spin channels which are significantly less than the pristine band gap. Also, B and N vacancy induces ferromagnetism in the h-BN bilayer. The maximum total magnetic moment for the Boron vacant system is 6.583μB in case of 4-Boron vacancy defects. In case of Nitrogen vacancy system it is found to be 3.926 μB for 4-Nitrogen vacancy defects. The optical response of the system is presented in terms of the absorption coefficient, refractive index and dielectric constant for pristine as well as for the defective configurations. Negative value of dielectric constant for Boron vacant system has been observed in the energy range 0.9–1.4 eV and for Nitrogen vacant system the energy range 0.5–0.8 eV. These results open an opportunity for it's utilization in the negative index optical materials. The current study shows that B and N vacancies in bilayer h-BN could have potential applications in nano-structure based electronics, optoelectronics and spintronic devices.
BibTeX:
@article{Chettri2021,
   title = {Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites},
   author = {Chettri, B. and Patra, P. K. and Vu, Tuan V. and Nguyen, Cuong Q. and Lalrinkima and Yaya, Abu and Obodo, Kingsley O. and Tran, Ngoc Thanh Thuy and Laref, A. and Rai, D. P.},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {126},
  
   pages = {114436},
   year = {2021},
  
  
   doi = {10.1016/j.physe.2020.114436},
  
}
Sayantika Chowdhury, P. Venkateswaran & D. Somvanshi, Effect of biaxial strain on the electronic structure of Nb-doped WSe 2 monolayer: a theoretical study, Vol. 2021(DevIC), pp. 79--83 (2021)
Abstract    BibTeX    DOI: 10.1109/devic50843.2021.9455926    URL: https://jglobal.jst.go.jp/en/detail?JGLOBAL_ID=202102262260675438   
Abstract: Strain engineering is an effective strategy to tune the electronic structure of two-dimensional (2D) materials. In this work, we analyzed the effect of biaxial strain on the electronic structures of Nb-doped WSe2 monolayer (ML) by using the density functional theory (DFT). The bandgap of Nb-doped WSe2 ML is calculated as 1.43 eV under unstrained condition and it is an effectual p-type direct bandgap semiconductor. The formation energy calculations suggested that Nb-doped WSe2 ML under biaxial strain varying from -5% to +5% are thermodynamically favorable under the Se-rich experimental conditions. By comparing the rate of bandgap tunability of Nb-doped WSe2 ML, it is clear that the biaxial tensile strain is more effective in tuning the electronic structure compared to the compressive strain.
BibTeX:
@inproceedings{Chowdhury2021,
   title = {Effect of biaxial strain on the electronic structure of Nb-doped WSe 2 monolayer: a theoretical study},
   author = {Chowdhury, Sayantika and Venkateswaran, P. and Somvanshi, D.},
   booktitle = {IEEE Conference Proceedings},
  
  
  
   volume = {2021},
   number = {DevIC},
   pages = {79--83},
   year = {2021},
   keywords = {Article,Bobliography,Chemical Substance,Comprehensive search,Database,Expanding,Facility,Funding,Gene,Idea,Imagination,Institute,Integrated search,J-GLOBAL,JST,Japan Science and Technology Agency,Jdream,Journal,Linkcenter,Linking,Magazine,Material,Organization,Paper,Patent,Professional,R&D,Related search,Research Project,Research Resource,Research and Development,Researcher,Science and Technology,Search,Search engine,Sparking,Technical Term,Technical trend,Thesaurus,j-global,jglobal,jst,J-GLOBAL,JST,j-global,jglobal,jst},
  
   doi = {10.1109/devic50843.2021.9455926},
   url = {https://jglobal.jst.go.jp/en/detail?JGLOBAL_ID=202102262260675438},
}
Jyotirmoy Deb & Utpal Sarkar, Boron-nitride and boron-phosphide doped twin-graphene: Applications in electronics and optoelectronics, Applied Surface Science, Vol. 541 pp. 148657 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.148657   
Abstract: Using density functional theory the electronic and optical properties of newly proposed two-dimensional (2D) materials namely ‘BX (X = N, P) doped twin-graphene' have been explored. Formation of all these structures is energetically favourable as they have lower formation energy compared to experimentally synthesized graphdiyne, which suggests their possible synthesis in upcoming days. Stability of these structures has been confirmed by state-of-the-art theoretical calculations. Our calculation shows that all these structures are intrinsic semiconductors and by changing the doping position, the band gap can be tuned within the range 0.361–3.310 eV, which makes them a promising candidate for photovoltaic and optoelectronic applications. ‘Twin-graphene like BN sheet' may also be suitable as photocatalysis for water-splitting reaction by fulfilling the criteria required for photocatalytic water splitting. Optical properties suggest that ‘twin-graphene with BN at ring', ‘twin-graphene with BP at chain' and ‘twin-graphene like BP sheet' are promising candidates for designing novel materials, especially for photovoltaic solar cell and optoelectronics.
BibTeX:
@article{Deb2021,
   title = {Boron-nitride and boron-phosphide doped twin-graphene: Applications in electronics and optoelectronics},
   author = {Deb, Jyotirmoy and Sarkar, Utpal},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {541},
  
   pages = {148657},
   year = {2021},
   keywords = {BX (X=N,Density functional theory,Electronic properties,Optical properties,P) doped,Twin-graphene},
  
   doi = {10.1016/j.apsusc.2020.148657},
  
}
R. Deji, B.C. Choudhary & Ramesh K. Sharma, Novel hydrogen cyanide gas sensor: A simulation study of graphene nanoribbon doped with boron and phosphorus, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 134 pp. 114844 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2021.114844   
Abstract: Hydrogen Cyanide (HCN) gas is a toxic gas generated by burning of material. In the present study, the sensing material for this gas is optimized with simulation software. The adsorption analysis, stability analysis, structural and electronic properties of armchair graphene nanoribbon (ArGNR) and its doped system has been examined for sensing of HCN using Density Functional Theory with Non Equilibrium Green's Function. The BP co-doped ArGNR is explored for the first time for sensing of HCN gas in this work. The ArGNR studied is in the form of Pristine, Defective state, Boron doped, Phosphorus doped and Boron Phosphorus co-doped. The pristine ArGNR is not much sensitive to HCN gas molecule, whereas on introducing dopants, the sensitivity increased considerably. The changes are observed in optimized geometry and electronic properties of different variants. Among all the variants, Phosphorus doped and BP co-doped ArGNR results in strong adsorption and is most sensitive to the Cyanide molecule, showing adsorption energy 15 and 12 times more as compared to pristine ArGNR. It is proposed that Phosphorus doped and BP co-doped ArGNR may be considered for HCN gas sensor applications.
BibTeX:
@article{Deji2021,
   title = {Novel hydrogen cyanide gas sensor: A simulation study of graphene nanoribbon doped with boron and phosphorus},
   author = {Deji, R. and Choudhary, B. C. and Sharma, Ramesh K.},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {North-Holland},
   volume = {134},
  
   pages = {114844},
   year = {2021},
   keywords = {Armchair graphene nanoribbon,Boron phosphorus doping,DFT,Hydrogen cyanide,Sensing},
  
   doi = {10.1016/j.physe.2021.114844},
  
}
Flávio Silva Dias & Wagner Souza Machado, Investigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation, Molecular Simulation, Vol. 47(12), pp. 1002--1009 (2021)
Abstract    BibTeX    DOI: 10.1080/08927022.2021.1940165    URL: https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1940165   
Abstract: In this work we investigated the thermal conductivity of tetrabenzo[8]circulene (TB8C) through the Equilibrium Molecular Dynamics (EMD) simulations. Through this investigation we propose an estimated value for the thermal conductivity of TB8C not yet reported in the literature. The TB8C thermal conductivity was simulated for different temperatures. We compared the average thermal conductivity value, (216 ± 2) W m−1 K−1 with the simulated thermal conductivity of graphene, carbon nanotube and C80H30 molecule, reported in the literature. This comparison suggests that the size and structure containing defects of TB8C, in relation to the intrinsic graphene plane hexagonal structure model, are responsible for its good thermal conductivity. To clarify the mechanism of the thermal behaviour of TB8C, we calculated the Phonon Density of States (PHDOS) and compared with C80H30 and graphene. When compared to graphene, a higher phonon density of state is observed for the TB8C in the frequency range from 0 to 10 THz, which may be an explanation for the high thermal conductivity of the TB8C. By calculating the group velocity, we proposed the hypothesis that the lifetime of phonons, for TB8C, should be greater than that of graphene and proposed that thermal transport should occur, predominantly, in ballistic form.
BibTeX:
@article{Dias2021,
   title = {Investigation of the thermal conductivity of tetrabenzo[8]circulene (TB8C) by molecular dynamics simulation},
   author = {Dias, Flávio Silva and Machado, Wagner Souza},
  
   journal = {Molecular Simulation},
  
   publisher = {Taylor & Francis},
   volume = {47},
   number = {12},
   pages = {1002--1009},
   year = {2021},
   keywords = {TB8C,Thermal conductivity,molecular dynamics simulations,phonon density of states,tetrabenzo[8]circulene},
  
   doi = {10.1080/08927022.2021.1940165},
   url = {https://www.tandfonline.com/doi/abs/10.1080/08927022.2021.1940165},
}
A. Dixit & N. Gupta, A compact model of gate capacitance in ballistic gate-all-around carbon nanotube field effect transistors, International Journal of Engineering, Transactions A: Basics, Vol. 34(7), pp. 1718--1724 (2021)
Abstract    BibTeX    DOI: 10.5829/IJE.2021.34.07A.16    URL: https://www.ije.ir/article_130895.html   
Abstract: This paper presents a one-dimensional analytical model for calculating gate capacitance in Gate-All-Around Carbon Nanotube Field Effect Transistor (GAA-CNFET) using electrostatic approach. The proposed model is inspired by the fact that quantum capacitance appears for the Carbon Nanotube (CNT) which has a low density of states. The gate capacitance is a series combination of dielectric capacitance and quantum capacitance. The model so obtained depends on the density of states (DOS), surface potential of CNT, gate voltage and diameter of CNT. The quantum capacitance obtained using developed analytical model is 2.84 pF/cm for (19, 0) CNT, which is very close to the reported value 2.54 pF/cm. While, the gate capacitance comes out to be 24.3×10-2pF/cm. Further, the effects of dielectric thickness and diameter of CNT on the gate capacitance are also analysed. It was found that as we reduce the thickness of dielectric layer, the gate capacitance increases very marginally which provides better gate control upon the channel. The close match between the calculated and simulated results confirms the validity of the proposed model.
BibTeX:
@article{Dixit2021,
   title = {A compact model of gate capacitance in ballistic gate-all-around carbon nanotube field effect transistors},
   author = {Dixit, A. and Gupta, N.},
  
   journal = {International Journal of Engineering, Transactions A: Basics},
  
   publisher = {Materials and Energy Research Center},
   volume = {34},
   number = {7},
   pages = {1718--1724},
   year = {2021},
   keywords = {Carbon Nanotube Field Effect Transistor,Gate Capacitance,Gate-all-around Structure,Quantum Capacitance},
  
   doi = {10.5829/IJE.2021.34.07A.16},
   url = {https://www.ije.ir/article_130895.html},
}
Ankita Dixit & Navneet Gupta, A simplified surface potential based current model for gate-allaround carbon nanotube field effect transistor (Gaa-cnfet), International Journal of Nanoelectronics and Materials, Vol. 14(2), pp. 159--168 (2021)
Abstract    BibTeX    URL: http://dspace.unimap.edu.my:80/xmlui/handle/123456789/71435   
Abstract: This paper presents a simple surface-potential based drain current (Id) model for gate-allaround carbon nanotube field effect transistor (GAA-CNFET). The model captures a number of features which include ballistic transport, first subband minima, chirality and non-existence of fringing and screening effect due to its geometry. Further, the effect of chirality on subthreshold swing (SS), current on/off ratio (ION/OFF) and transconductance (gm) is studied by extracting these parameters from drain current variation. It is observed that there exists a trade-off between the parameters for different chiral vector CNTs. As chirality increases, transconductance and subthreshold slope increases while current on/off ratio reduces. To confirm the validity of proposed model, virtually fabricated GAACNFET device performance was simulated and compared with the calculated values. The variation is also compared with the experimental result of actually fabricated device. The close match between calculated, simulated and experimental results confirms the validity of the proposed model.
BibTeX:
@article{Dixit2021a,
   title = {A simplified surface potential based current model for gate-allaround carbon nanotube field effect transistor (Gaa-cnfet)},
   author = {Dixit, Ankita and Gupta, Navneet},
  
   journal = {International Journal of Nanoelectronics and Materials},
  
  
   volume = {14},
   number = {2},
   pages = {159--168},
   year = {2021},
   keywords = {Carbon nanotube,Carbon nanotube field effect transistor (CNFET),Chirality,Device modeling,Subband},
  
  
   url = {http://dspace.unimap.edu.my:80/xmlui/handle/123456789/71435},
}
Linpeng Dong, Shun Zhou, Kaiwen Pu, Chen Yang, Bin Xin, Bo Peng & Weiguo Liu, Electrical contacts in monolayer Ga2O3 field-effect tansistors, Applied Surface Science, Vol. 564 pp. 150386 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2021.150386   
Abstract: Monolayer (ML) Ga2O3 with wide bandgap and ultra-high electron mobility has gained extensive interests due to its great potential in next-generation electronic and solar-blind optoelectronic applications. Here, we perform a comprehensive investigation on the electronic properties of the ML Ga2O3 field-effect transistors (FETs) with different metal electrodes spanning a wide work function using energy band structure and quantum transport (QT) calculations. The results indicate all the investigated metals form n-type Ohmic contact with ML Ga2O3 in vertical direction, while high Schottky barrier heights (SBHs) exist for holes except for Sc due to its metallization and re-construction at the contact interface. In addition, the existence of tunneling barrier (TB) at the interface of ML Ga2O3/Ag, Au, Pd, and Pt systems reduce the electron injection efficiency to 20.09%, 13.03%, 34.70%, and 26.29%, respectively. Using a back-gated FET configuration, Al electrode exhibits the highest performance with Ohmic contact property and absence of tunneling barrier, thus is believed to act as the best candidate electrode material for ML Ga2O3 transistors. In addition, the results indicate that the current of ML Ga2O3 transistor is dominated by electrons rather than holes. Our study offers a theoretical foundation for the electrode selection for ML Ga2O3 devices.
BibTeX:
@article{Dong2021,
   title = {Electrical contacts in monolayer Ga2O3 field-effect tansistors},
   author = {Dong, Linpeng and Zhou, Shun and Pu, Kaiwen and Yang, Chen and Xin, Bin and Peng, Bo and Liu, Weiguo},
  
   journal = {Applied Surface Science},
  
   publisher = {North-Holland},
   volume = {564},
  
   pages = {150386},
   year = {2021},
   keywords = {Electrical contact,First-principles calculation,Monolayer Ga2O3,Ohmic contact},
  
   doi = {10.1016/j.apsusc.2021.150386},
  
}
Xu Dong Dong, Yi Man Zhang & Zong Yan Zhao, Role of the Polar Electric Field in Bismuth Oxyhalides for Photocatalytic Water Splitting, Inorganic Chemistry, Vol. 60(12), pp. 8461--8474 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.inorgchem.0c03220    URL: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03220   
Abstract: The built-in electric field generated by polar materials is one of the most effective strategies to promote the separation of photogenerated electron-hole pairs in the field of photocatalysis. However, because of the complexity and diversity of the built-in electric field in polar materials, it is not clear how to enhance the photocatalytic performance and how to control the polar electric field effectively. To this end, four-layered bismuth oxyhalides, BiOX, and BiOXO3 (X = Br, I) were synthesized by a simple hydrothermal method. X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy analysis confirmed that they all have the structure characteristics of a sillenite phase. Scanning electron microscopy images show that they all have the morphology of nanosheets. Among them, BiOBrO3 was successfully synthesized and characterized for the first time in the present work. The order of photocatalytic performance (including carrier's lifetime, photocurrent density, and H2 evolution rate) of the four compounds is listed as follows: BiOBrO3 > BiOI > BiOIO3 > BiOBr. In the bulk of the BiOXO3 photocatalyst, the spontaneous polar built-in electric field along the [001] direction is the crucial factor to inhibit the recombination of photogenerated electron-hole pairs, while the surface polar electric field in BiOI can outstandingly inhibit the recombination of photogenerated electron-hole pairs due to the breaking of the mirror symmetry. Therefore, regulating the microstructure and composition of the structure unit, which generates the built-in electric field, can indeed control the magnitude, direction, and effects of built-in electric fields. In practice, we should carefully adjust the strategy according to the actual situation so as to reasonably design and use the polar electric field, giving full play to its role and enhancing the photocatalytic performance.
BibTeX:
@article{Dong2021a,
   title = {Role of the Polar Electric Field in Bismuth Oxyhalides for Photocatalytic Water Splitting},
   author = {Dong, Xu Dong and Zhang, Yi Man and Zhao, Zong Yan},
  
   journal = {Inorganic Chemistry},
  
   publisher = {American Chemical Society},
   volume = {60},
   number = {12},
   pages = {8461--8474},
   year = {2021},
  
  
   doi = {10.1021/acs.inorgchem.0c03220},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c03220},
}
Haoyun Dou, Jie Sun, Guangping Zhang & Jiancai Leng, Theoretically study on the electronic and transport properties of the metallic 2D material/WS2 heterojunction, Physica B: Condensed Matter, Vol. 618 pp. 413176 (2021)
Abstract    BibTeX    DOI: 10.1016/J.PHYSB.2021.413176   
Abstract: Based on the density functional theory calculations, the electronic and transport properties of van der Waals heterojunctions formed by WS2 and electrodes are investigated. By choosing different types of metallic two-dimensional materials, we have formed n-type and p-type semiconductors and realized the regulation of Schottky barrier height. After comparison of both the Schottky barrier and tunneling barrier of each system, we found that NbSe2 and TaSe2 may be the promising electrode material for WS2 based devices. This work provides an important reference method for the development and research of 2D electronic nanodevices based on WS2.
BibTeX:
@article{Dou2021,
   title = {Theoretically study on the electronic and transport properties of the metallic 2D material/WS2 heterojunction},
   author = {Dou, Haoyun and Sun, Jie and Zhang, Guangping and Leng, Jiancai},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {North-Holland},
   volume = {618},
  
   pages = {413176},
   year = {2021},
   keywords = {Electronic structure,First principles study,Schottky barrier,The metallic 2D materials/WS2 heterojunction},
  
   doi = {10.1016/J.PHYSB.2021.413176},
  
}
Elkhansa Elbashier, Ibnelwaleed Hussein, Giuliano Carchini, Ahmed Kasha & Golibjon Berdiyorov, Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study, Applied Surface Science, Vol. 568 pp. 150940 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2021.150940   
Abstract: Density functional theory is used to study the adsorption of natural gas components in calcite (10.4) cylindrical nanopores with 1–4 nm diameters. The change of adsorption energy with the diameter of the nanopores is studied for CH4 and CO2 gases. The results of the simulation calculations showed that as the nanopore diameter decreases, the adsorption energy increases exponentially due to the geometry of the smallest pore that increases the affinity of the molecules to the surface. Compared to the flat surface, for both molecules, CH4 and CO2, the interaction energy of the molecule with the nanopore could increase to more than five times depending on pore radius and molecule type. Additionally, in all cases, CO2 has a greater affinity to the surface than CH4; thus, it is more affected by the surface curvature and energy. For methane, adsorption energy on the flat surface is -0.0025 eV/Å2, while on the smallest nanopore, it increases to -0.0139 eV/Å2. On the other hand, the adsorption energy of carbon dioxide has increased from -0.0046 eV/Å2 on the flat surface to -0.0263 eV/Å2 on the smallest nanopore. To estimate the nanopore saturation of the gas, the capacity of the gases' adsorption was calculated. The nanopores absorbed up to 28 and 24 molecules of CH4 and CO2, respectively, and the adsorption energy decreased to −0.0062 and −0.0075 eV/Å2 for each. Although the nanopore was filled spatially by the molecules, its surface still has an affinity to absorb more gas molecules energetically. These findings could be useful for estimating the adsorbed gas on carbonate rocks.
BibTeX:
@article{Elbashier2021,
   title = {Influence of natural gas composition on adsorption in calcite Nanopores: A DFT study},
   author = {Elbashier, Elkhansa and Hussein, Ibnelwaleed and Carchini, Giuliano and Kasha, Ahmed and Berdiyorov, Golibjon},
  
   journal = {Applied Surface Science},
  
   publisher = {North-Holland},
   volume = {568},
  
   pages = {150940},
   year = {2021},
   keywords = {Calcite Nanopores,Carbonate Rock,Density functional theory (DFT),Gas adsorption,Reserve estimation,Tight gas reservoir},
  
   doi = {10.1016/j.apsusc.2021.150940},
  
}
Shiyu Fan, Sabine Neal, Choongjae Won, Jaewook Kim, Deepak Sapkota, Feiting Huang, Junjie Yang, David G. Mandrus, Sang-Wook Cheong, Jason T. Haraldsen & Janice L. Musfeldt, Excitations of Intercalated Metal Monolayers in Transition Metal Dichalcogenides, Nano Letters, Vol. 21(1), pp. 99--106 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.nanolett.0c03292    URL: https://pubs.acs.org/doi/10.1021/acs.nanolett.0c03292   
Abstract: We combine Raman scattering spectroscopy and lattice dynamics calculations to reveal the fundamental excitations of the intercalated metal monolayers in the FexTaS2 (x = 1/4, 1/3) family of materials. Both in- and out-of-plane modes are identified, each of which has trends that depend upon the metal–metal distance, the size of the van der Waals gap, and the metal-to-chalcogenide slab mass ratio. We test these trends against the response of similar systems, including Cr-intercalated NbS2 and RbFe(SO4)2, and demonstrate that the metal monolayer excitations are both coherent and tunable. We discuss the consequences of intercalated metal monolayer excitations for material properties and developing applications.
BibTeX:
@article{Fan2021,
   title = {Excitations of Intercalated Metal Monolayers in Transition Metal Dichalcogenides},
   author = {Fan, Shiyu and Neal, Sabine and Won, Choongjae and Kim, Jaewook and Sapkota, Deepak and Huang, Feiting and Yang, Junjie and Mandrus, David G. and Cheong, Sang-Wook and Haraldsen, Jason T. and Musfeldt, Janice L.},
  
   journal = {Nano Letters},
  
   publisher = {American Chemical Society},
   volume = {21},
   number = {1},
   pages = {99--106},
   year = {2021},
   keywords = {excitations of intercalated metal monolayers,intercalated transition metal dichalcogenides,structure−property relations involving metal monol},
  
   doi = {10.1021/acs.nanolett.0c03292},
   url = {https://pubs.acs.org/doi/10.1021/acs.nanolett.0c03292},
}
Holger Fiedler, Florian Fuchs, Jérôme Leveneur, Mitchell Nancarrow, David R.G. Mitchell, Jörg Schuster & John Kennedy, Giant Piezoelectricity of Deformed Aluminum Nitride Stabilized through Noble Gas Interstitials for Energy Efficient Resonators, Advanced Electronic Materials, Vol. 7(8), pp. 2100358 (2021)
Abstract    BibTeX    DOI: 10.1002/aelm.202100358    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/aelm.202100358 https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.202100358 https://onlinelibrary.wiley.com/doi/10.1002/aelm.202100358   
Abstract: Aluminum nitride (AlN) is a material for a wide range of microwave-frequency electronics devices, because of its piezoelectric properties and high chemical stability. To improve the performance of AlN-based devices, such as acoustic wave filters and energy harvesters, an increased piezoelectric modulus is desirable. Here, an increase of the piezoelectric modulus d33 of this material is achieved by ion implantation of noble gases. For a fluence of 3 × 1016 at cm−2 Ar+, a 30% increase of d33 of AlN is obtained. The improvement is attributed to noble gas atoms implanted into interstitial sites of the wurtzite structure, causing a strong deformation of wurtzite AlN. Density functional theory calculations reveal the formation of deformed, metastable AlN with a 350% increase of the longitudinal piezoelectric coefficient. The ion implantation conditions to prepare AlN with a high piezoelectric coefficient are discussed and verified by X-ray diffraction, Raman spectroscopy, and scanning transmission electron microscopy. Heavier elements, larger fluences, and an implantation angle not aligned to the wurtzite crystal are preferred since those conditions generate tetrahedrally coordinated interstitials. In contrast, the opposite conditions lead to octahedrally coordinated interstitials prior to relaxation, which activates the silent B1high phonon vibration and results in a reduced piezoelectric coefficient.
BibTeX:
@article{Fiedler2021,
   title = {Giant Piezoelectricity of Deformed Aluminum Nitride Stabilized through Noble Gas Interstitials for Energy Efficient Resonators},
   author = {Fiedler, Holger and Fuchs, Florian and Leveneur, Jérôme and Nancarrow, Mitchell and Mitchell, David R.G. and Schuster, Jörg and Kennedy, John},
  
   journal = {Advanced Electronic Materials},
  
   publisher = {John Wiley & Sons, Ltd},
   volume = {7},
   number = {8},
   pages = {2100358},
   year = {2021},
   keywords = {AlScN,III-nitride material,Raman spectroscopy,density functional theory,ion implantation,piezoelectric,strain engineering},
  
   doi = {10.1002/aelm.202100358},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/aelm.202100358 https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.202100358 https://onlinelibrary.wiley.com/doi/10.1002/aelm.202100358},
}
Kumar Gaurav & Anurag Srivastava, Electron Transport in Trans-polyacetylene with Heterogeneous Electrodes: A DFT Study, pp. 185--188 (2021)
Abstract    BibTeX    DOI: 10.1109/nano51122.2021.9514309    URL: https://ieeexplore.ieee.org/document/9514309/   
Abstract: The conducting polymers are the highly studied class of functional materials for their applications in the various technological field. Trans-polyacetylene is a conducting polymer having n repetitive units of (−C=C−)n , indicating inherent conjugation in nature. In the present work, a two-probe model of pristine and defects (hybridization and torsion) induced trans-polyacetylene with the semi-infinite zigzag graphene nanoribbon (ZGNR) electrodes have been modeled and employed to analyze the transport properties, within the framework of Density Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) formalisms. We report that the incorporation of hybridization and torsion defects decreases the drive current. Moreover, the hybridization defect has caused about 75 times reduction in the drive current at 2V, whereas both hybridization and torsion defects shows a reduction by about 21 times with respect to the pristine model. The computed transmission spectrum, transmission pathways, and molecular projected self-consistent Hamiltonian (MPSH) eigenstates, very well comprehend the degradation of drive current in the altered models.
BibTeX:
@inproceedings{Gaurav2021,
   title = {Electron Transport in Trans-polyacetylene with Heterogeneous Electrodes: A DFT Study},
   author = {Gaurav, Kumar and Srivastava, Anurag},
   booktitle = {2021 IEEE 21st International Conference on Nanotechnology (NANO)},
  
  
   publisher = {IEEE},
  
  
   pages = {185--188},
   year = {2021},
  
  
   doi = {10.1109/nano51122.2021.9514309},
   url = {https://ieeexplore.ieee.org/document/9514309/},
}
Alessandro Grillo, Enver Faella, Aniello Pelella, Filippo Giubileo, Lida Ansari, Farzan Gity, Paul K. Hurley, Niall McEvoy & Antonio DiBartolomeo, Coexistence of Negative and Positive Photoconductivity in Few-Layer PtSe2 Field-Effect Transistors, Advanced Functional Materials, pp. 2105722 (2021)
Abstract    BibTeX    DOI: 10.1002/adfm.202105722    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202105722 https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202105722 https://onlinelibrary.wiley.com/doi/10.1002/adfm.202105722   
Abstract: Platinum diselenide (PtSe2) field-effect transistors with ultrathin channel regions exhibit p-type electrical conductivity that is sensitive to temperature and environmental pressure. Exposure to a supercontinuum white light source reveals that positive and negative photoconductivity coexists in the same device. The dominance of one type of photoconductivity over the other is controlled by environmental pressure. Indeed, positive photoconductivity observed in high vacuum converts to negative photoconductivity when the pressure is raised. Density functional theory calculations confirm that physisorbed oxygen molecules on the PtSe2 surface act as acceptors. The desorption of oxygen molecules from the surface, caused by light irradiation, leads to decreased carrier concentration in the channel conductivity. The understanding of the charge transfer occurring between the physisorbed oxygen molecules and the PtSe2 film provides an effective route for modulating the density of carriers and the optical properties of the material.
BibTeX:
@article{Grillo2021,
   title = {Coexistence of Negative and Positive Photoconductivity in Few-Layer PtSe2 Field-Effect Transistors},
   author = {Grillo, Alessandro and Faella, Enver and Pelella, Aniello and Giubileo, Filippo and Ansari, Lida and Gity, Farzan and Hurley, Paul K. and McEvoy, Niall and DiBartolomeo, Antonio},
  
   journal = {Advanced Functional Materials},
  
   publisher = {John Wiley & Sons, Ltd},
  
  
   pages = {2105722},
   year = {2021},
   keywords = {PtSe 2,charge transfer,field-effect transistors,negative photoconductivity,oxygen adsorption,pressure},
  
   doi = {10.1002/adfm.202105722},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.202105722 https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202105722 https://onlinelibrary.wiley.com/doi/10.1002/adfm.202105722},
}
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},
  
}
Shiying Guo, Xuemin Hu, Yong Huang, Wenhan Zhou, Hengze Qu, Lili Xu, Xiufeng Song, Shengli Zhang & Haibo Zeng, A highly sensitive and selective SnS2 monolayer sensor in detecting SF6 decomposition gas, Applied Surface Science, Vol. 541 pp. 148494 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.148494    URL: https://linkinghub.elsevier.com/retrieve/pii/S0169433220332529   
Abstract: A novel 2D material SnS2 with an appropriate bandgap and high mobility, has been fabricated successfully and shows promising potential in electronic circuits. However, its applications in gas sensing are still poorly studied. In this work, the sensing behavior of SnS2 monolayer for SF6 and its five decomposition gases (SO2F2, SOF2, H2S, HF, and SO2) is investigated by combining density functional theory and nonequilibrium Green's function. The calculated adsorption properties indicate that the SnS2 monolayer and the six gases are interacted by physisorption mechanism. Only the adsorption of H2S induces the work function of SnS2 monolayer to decrease by 0.59 eV. Moreover, due to the electronic property change near the Fermi level modified by H2S, the current-voltage curves are performed to confirm that the conductivity of SnS2 monolayer increases obviously after H2S adsorption. SnS2 monolayer shows a high sensitivity for H2S detection, reaching to 63.5%. Overall, SnS2 monolayer deserves to be further explored as a promising FET-based sensing candidate with high sensitivity to detect typical partial discharge gas (H2S) in SF6-based gas-insulated switchgear.
BibTeX:
@article{Guo2021a,
   title = {A highly sensitive and selective SnS2 monolayer sensor in detecting SF6 decomposition gas},
   author = {Guo, Shiying and Hu, Xuemin and Huang, Yong and Zhou, Wenhan and Qu, Hengze and Xu, Lili and Song, Xiufeng and Zhang, Shengli and Zeng, Haibo},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier BV},
   volume = {541},
  
   pages = {148494},
   year = {2021},
  
  
   doi = {10.1016/j.apsusc.2020.148494},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0169433220332529},
}
Yao Guo, Yuanbin Xue & Lianqiang Xu, Interfacial interactions and properties of lead oxysalts passivated MAPbI3 perovskites from first-principles calculations, Computational Materials Science, Vol. 187 pp. 110081 (2021)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2020.110081   
Abstract: The stability issue of organohalide lead perovskites in humid conditions is a key challenge to their commercial application in the photovoltaic field. In this study, density functional theory (DFT) and non-equilibrium Green's function (NEGF) calculations were employed to clarify the interfacial interactions and properties between the perovskite and its lead oxysalt passivation layers. It was found that internally-generated electric fields form at the interfaces and the photoexcited electrons transfer from the perovskite to the lead oxysalts side. The strong orbital hybridization at the interface accounted for electron-hole excitations, interface reconstruction, electron redistribution, and stability enhancement. Most importantly, the lead oxysalt-capped MAPbI3 was found to be capable to withstand the reaction with atomic oxygen through passivating the under-coordinated anions. Theoretical studies reveal that the introduction of lead oxysalts can effectively protect MAPbI3 from erosion. These findings illustrate the passivation mechanism of lead oxysalts to stabilize the efficiency of perovskite photovoltaic devices.
BibTeX:
@article{Guo2021b,
   title = {Interfacial interactions and properties of lead oxysalts passivated MAPbI3 perovskites from first-principles calculations},
   author = {Guo, Yao and Xue, Yuanbin and Xu, Lianqiang},
  
   journal = {Computational Materials Science},
  
   publisher = {Elsevier B.V.},
   volume = {187},
  
   pages = {110081},
   year = {2021},
   keywords = {First-principles,Interface,Lead oxysalt,Perovskite},
  
   doi = {10.1016/j.commatsci.2020.110081},
  
}
Vitaly Gurylev, Tzu-Kang Chin & Artur Useinov, Charge transfer and field emission characteristics of TiO2@CNTs nanocomposite: Effect of TiO2 crystallinity, Journal of Alloys and Compounds, Vol. 857 pp. 157598 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jallcom.2020.157598    URL: https://linkinghub.elsevier.com/retrieve/pii/S0925838820339621   
Abstract: In this work, the correlation between field emission characteristics of TiO2@CNTs nanocomposite and TiO2 crystallinity was investigated via charge transfer mechanism. It was discovered that CNTs covered with amorphous TiO2 showed the lowest turn-on voltage and highest enhancement factor followed by CNTs combined with crystalline TiO2 and then pristine CNTs, consequently. The increased performance was attributed to the existence of oxygen vacancies in amorphous TiO2 which due to their donor-like nature resulted in more efficient charge transfer between TiO2 and CNTs. Thus, the surface of nanocomposite became occupied by a higher number of electrons which influenced positively on the application as field emission cathode.
BibTeX:
@article{Gurylev2021,
   title = {Charge transfer and field emission characteristics of TiO2@CNTs nanocomposite: Effect of TiO2 crystallinity},
   author = {Gurylev, Vitaly and Chin, Tzu-Kang and Useinov, Artur},
  
   journal = {Journal of Alloys and Compounds},
  
   publisher = {Elsevier Ltd},
   volume = {857},
  
   pages = {157598},
   year = {2021},
   keywords = {ALD,Carbon nanotubes,Conductivity,Field emission,TiO2,Vacancy},
  
   doi = {10.1016/j.jallcom.2020.157598},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0925838820339621},
}
Ahmed Hamza, Mohamed Shamlooh, Ibnelwaleed A. Hussein, Mustafa S. Nasser, Abdulmujeeb T. Onawole, Musaab Magzoub & Saeed Salehi, Impact of aluminium acetate particles size on the gelation kinetics of polyacrylamide‐based gels: Rheological and molecular simulation study, The Canadian Journal of Chemical Engineering, pp. cjce.24152 (2021)
Abstract    BibTeX    DOI: 10.1002/cjce.24152    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/cjce.24152 https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24152 https://onlinelibrary.wiley.com/doi/10.1002/cjce.24152   
Abstract: Inorganically crosslinked polymers have been intensively implemented for conformance control treatments in oil and gas wells at low temperatures (<90°C) because of their faster gelation time compared to organically crosslinked gels. Crosslinkers such as chromium acetate are known to be toxic, and aluminium-based alternatives have been introduced. This study aims to investigate the impact of aluminium acetate (AlAc) particle size on the gelation kinetics of polyacrylamide (PAM)-based gels at a pH of 5 and temperature of 75°C. Moreover, bentonite is used as an additive to delay the crosslinking of PAM/AlAc gels. Reducing the particle size increases the specific surface area of the particles and provides more crosslinking sites. Therefore, lower PAM concentrations (up to 5 wt.%) could be used without AlAc settling. Using 7 wt.% PAM/1 wt.% AlAc with sizes of 25 and 48 μm revealed a crosslinking time of 17 and 115 min, respectively. The addition of bentonite at low crosslinker concentrations (0.5–1 wt.%) did not decrease the gel strength of 7 wt.% PAM/1 wt.% AlAc significantly. The gelation time was extended after adding 1 wt.% bentonite to the formulation where the delay was attributed to the adsorption of AlAc on the bentonite surface that was illustrated by molecular simulation.
BibTeX:
@article{Hamza2021,
   title = {Impact of aluminium acetate particles size on the gelation kinetics of polyacrylamide‐based gels: Rheological and molecular simulation study},
   author = {Hamza, Ahmed and Shamlooh, Mohamed and Hussein, Ibnelwaleed A. and Nasser, Mustafa S. and Onawole, Abdulmujeeb T. and Magzoub, Musaab and Salehi, Saeed},
  
   journal = {The Canadian Journal of Chemical Engineering},
  
   publisher = {John Wiley & Sons, Ltd},
  
  
   pages = {cjce.24152},
   year = {2021},
   keywords = {aluminium acetate,conformance control,crosslinking,gelation,polyacrylamide},
  
   doi = {10.1002/cjce.24152},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/cjce.24152 https://onlinelibrary.wiley.com/doi/abs/10.1002/cjce.24152 https://onlinelibrary.wiley.com/doi/10.1002/cjce.24152},
}
Jahanzeb Hassan, Sadia Naz, Ali Haider, Ali Raza, Anwar Ul-Hamid, Usman Qumar, Junaid Haider, Souraya Goumri-Said, Mohammed Benali Kanoun & Muhammad Ikram, h-BN nanosheets doped with transition metals for environmental remediation; a DFT approach and molecular docking analysis, Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 272 pp. 115365 (2021)
Abstract    BibTeX    DOI: 10.1016/j.mseb.2021.115365   
Abstract: This study compares the catalytic and antimicrobial potential of BN nanosheets doped with various transition metals-TMs (Co, Cu, Ni, Zr, and Bi). Evaluation of catalytic activity demonstrated that prepared products can be used as efficient nanocatalysts for wastewater management. TMs-doped BN depicted higher bactericidal efficacy against S. aureus compared to E. coli with molecular docking analysis. Density functional theory calculations were also performed to investigate the structural stability and electronic behavior of samples. It was found that the band gap evolution corroborates well with the experimental trends, exhibiting a diminution of the band gap value with substitutional TM atoms. Moreover, the adsorption energies of NaBH4 molecule on undoped and TMs doped BN nanosheets are investigated, in which the adsorption energy between the Co-doped BN monolayer and NaBH4 is greater compared with other doped nanosheets.
BibTeX:
@article{Hassan2021,
   title = {h-BN nanosheets doped with transition metals for environmental remediation; a DFT approach and molecular docking analysis},
   author = {Hassan, Jahanzeb and Naz, Sadia and Haider, Ali and Raza, Ali and Ul-Hamid, Anwar and Qumar, Usman and Haider, Junaid and Goumri-Said, Souraya and Kanoun, Mohammed Benali and Ikram, Muhammad},
  
   journal = {Materials Science and Engineering B: Solid-State Materials for Advanced Technology},
  
   publisher = {Elsevier},
   volume = {272},
  
   pages = {115365},
   year = {2021},
   keywords = {Antimicrobial,Boron nitride,Catalysis,Hydrothermal,Molecular docking,Transition metals,first principles calculation},
  
   doi = {10.1016/j.mseb.2021.115365},
  
}
Zhen Yang Hu, Cai Juan Xia, Xiao Jie Tang, Ting Ting Zhang, Jiao Yu & Yang Liu, Switching behavior induced by the orientation in triangular graphene molecular junction with graphene nanoribbons electrodes, Optik, Vol. 225 pp. 165710 (2021)
Abstract    BibTeX    DOI: 10.1016/j.ijleo.2020.165710   
Abstract: This paper investigates the electronic transport properties in tailored triangular zigzag graphene nanoribbons (ZGNRs) with different orientations by applying density functional theory (DFT) based non-equilibrium Green's function method. It can be seen from the results calculated, the orientation of the triangular structure has a great effect on deciding the capacity to transport electrons of the molecular device. From different I-V characteristic curves, an upward and rightward triangular graphene can control the molecular switch on and off states. The peak value of on-off ratio can be 350 at 0.9 V. Furthermore, there is a remarkable negative differential resistance behaviors for the molecular device with upward triangular graphene, indicating that this system will have a widely applied in future molecular devices designs.
BibTeX:
@article{Hu2021,
   title = {Switching behavior induced by the orientation in triangular graphene molecular junction with graphene nanoribbons electrodes},
   author = {Hu, Zhen Yang and Xia, Cai Juan and Tang, Xiao Jie and Zhang, Ting Ting and Yu, Jiao and Liu, Yang},
  
   journal = {Optik},
  
   publisher = {Elsevier GmbH},
   volume = {225},
  
   pages = {165710},
   year = {2021},
   keywords = {Density functional theory,Electronic transport,Molecular switch,Negative differential resistance,Non-equilibrium Green's functions},
  
   doi = {10.1016/j.ijleo.2020.165710},
  
}
Paweł Jakóbczyk, Marcin Kowalski, Mateusz Brodowski, Anna Dettlaff, Bartłomiej Dec, Dawid Nidzworski, Jacek Ryl, Tadeusz Ossowski & Robert Bogdanowicz, Low-power microwave-induced fabrication of functionalised few-layer black phosphorus electrodes: A novel route towards Haemophilus Influenzae pathogen biosensing devices, Applied Surface Science, Vol. 539 pp. 148286 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2020.148286    URL: https://linkinghub.elsevier.com/retrieve/pii/S0169433220330439   
Abstract: In this paper, various passivation schemes were applied at few-layer black phosphorus (FLBP) to achieve covalent functionalisation with 4-azidobenzoic acid, improving its electrochemical response intended for analytical and biosensing applications. The thermal and microwave assisted modification procedures in toluene and dimethylformamide resulted in high reversibility of reactions on functionalised FLBP using a ferricyanide/ferrocyanide redox probe. The lowest peak-to-peak separation of 91 mV, and high kinetics were obtained by thermal synthesis in dimethylformamide. Attachment of a = N-phenylene-COOH moiety to the FLBP limits its degradation under ambient conditions delivering a linker for a peptide bond with proteins in the [sbnd]NH2 groups. The functionalised FLBP was applied for impedimetric detection of the Haemophilus Influenzae (HI) bacterial protein with a low limit of detection (LOD) of 5.82 µg mL−1 along with high sensitivity equal to 1.267% µg−1 mL. The proposed strategy delivers a novel phosphorene-based electrode for sensitive detection of various bacterial pathogens.
BibTeX:
@article{Jakobczyk2021,
   title = {Low-power microwave-induced fabrication of functionalised few-layer black phosphorus electrodes: A novel route towards Haemophilus Influenzae pathogen biosensing devices},
   author = {Jakóbczyk, Paweł and Kowalski, Marcin and Brodowski, Mateusz and Dettlaff, Anna and Dec, Bartłomiej and Nidzworski, Dawid and Ryl, Jacek and Ossowski, Tadeusz and Bogdanowicz, Robert},
  
   journal = {Applied Surface Science},
  
   publisher = {Elsevier B.V.},
   volume = {539},
  
   pages = {148286},
   year = {2021},
   keywords = {Black phosphorus electrodes,Electrochemistry,Haemophilus Influenzae,Microwave synthesis,Pathogen detection},
  
   doi = {10.1016/j.apsusc.2020.148286},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0169433220330439},
}
Line Jelver, Ole Hansen & Karsten Wedel Jacobsen, Assessing the role of quantum effects in two-dimensional heterophase field effect transistors, Physical Review B, Vol. 104(4), pp. 045313 (2021)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.104.045313    URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.045313   
Abstract: The two-dimensional (2D) transition metal dichalcogenides (TMDs) have been proposed as candidates for the channel material in future field effect transistor designs. The heterophase design, which utilizes the metallic T or phase of the TMD as contacts to the semiconducting H-phase channel, has shown promising results in terms of bringing down the contact resistance of the device. In this work, we use ab-initio calculations to demonstrate how atomic-scale and quantum effects influence the ballistic transport properties in such heterophase transistors with channel lengths up to 20 nm. We investigate how the charge transfer depends on the carrier density both in Schottky contacts and in planar transistors. We find that the size of the Schottky barrier and the charge transfer is dominated by the local atomic arrangements at the interface and the doping level. Furthermore, two types of quantum states have a large influence on the charge transport: Interface states and standing waves in the semiconductor due to quantum confinement. We find that the latter can be associated with rises in the current by more than an order of magnitude due to resonant tunneling. Our results demonstrate the quantum mechanical nature of these 2D transistors and highlight several challenges and possible solutions for achieving a competitive performance of such devices.
BibTeX:
@article{Jelver2021,
   title = {Assessing the role of quantum effects in two-dimensional heterophase field effect transistors},
   author = {Jelver, Line and Hansen, Ole and Jacobsen, Karsten Wedel},
  
   journal = {Physical Review B},
  
   publisher = {American Physical Society},
   volume = {104},
   number = {4},
   pages = {045313},
   year = {2021},
  
  
   doi = {10.1103/PhysRevB.104.045313},
   url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.045313},
}
A. Jenifer, M.L. Suno Sastri & S. Sriram, Photocatalytic dye degradation of V2O5 Nanoparticles—An experimental and DFT analysis, Optik, Vol. 243 pp. 167148 (2021)
Abstract    BibTeX    DOI: 10.1016/j.ijleo.2021.167148   
Abstract: V2O5 nanoparticles were synthesized by using a facile method towards its visible-light photocatalytic dye decomposition of two industrial standard dyes, methylene blue (MB) and methyl violet (MV). From the XRD data, the crystalline phase was identified as orthorhombic, and the particle size was estimated as 52 nm. FTIR and XPS studies were performed to confirm the presence of functional groups, ‘V' and ‘O' elements. The photocatalytic dye degradation efficiency of the prepared nanoparticles against MB and MV was found to be 92% and 85%, respectively. Photocurrent measurement confirms the charge carrier generation during exposure to visible light. A density functional theory (DFT) calculation was performed to uphold the experimental results and to understand the mechanism of photocatalytic degradation of the prepared V2O5 nanoparticles. The obtained results through DFT are compared with experimental results and are discussed.
BibTeX:
@article{Jenifer2021,
   title = {Photocatalytic dye degradation of V2O5 Nanoparticles—An experimental and DFT analysis},
   author = {Jenifer, A. and Sastri, M. L.Suno and Sriram, S.},
  
   journal = {Optik},
  
   publisher = {Urban & Fischer},
   volume = {243},
  
   pages = {167148},
   year = {2021},
   keywords = {DFT calculations,Effective mass,Optical absorption,V2O5 nanoparticles,Visible light photocatalytic dye degradation},
  
   doi = {10.1016/j.ijleo.2021.167148},
  
}
Fan Jiang, Bo Hu, Weiguang Jia & Yi Zhou, First Principle Study of Salinity Measurement by 2D Material, Journal of Nanomaterials, Vol. 2021 pp. 1--7 (2021)
Abstract    BibTeX    DOI: 10.1155/2021/2046432   
Abstract: By using first principle calculations, a simple model of salinity sensor based on graphene electrode is constructed and its electron transport property is systematically investigated. It is found that all saltwater clusters at different salinity exhibit an obvious increase of the current while the saltwater to be detected is passing through the device. Moreover, only changing one Na atom acted as the conductive medium, and the electron transport behaviors could be clearly distinguished among the saltwater by negative differential resistance phenomenon, which demonstrates that the graphene-based salinity sensor could be capable of distinguishing saltwater at different salinity efficiently and accurately. This study provides a new path for the creation of the novel salinity sensor by graphene and other 2D material electrode.
BibTeX:
@article{Jiang2021,
   title = {First Principle Study of Salinity Measurement by 2D Material},
   author = {Jiang, Fan and Hu, Bo and Jia, Weiguang and Zhou, Yi},
  
   journal = {Journal of Nanomaterials},
  
   publisher = {Hindawi Limited},
   volume = {2021},
  
   pages = {1--7},
   year = {2021},
  
  
   doi = {10.1155/2021/2046432},
  
}
Sven Johannsen, Sascha Ossinger, Troels Markussen, Felix Tuczek, Manuel Gruber & Richard Berndt, Electron-Induced Spin-Crossover in Self-Assembled Tetramers, ACS Nano, Vol. 15(7), pp. 11770--11778 (2021)
Abstract    BibTeX    DOI: 10.1021/acsnano.1c02698    URL: https://pubs.acs.org/doi/abs/10.1021/acsnano.1c02698   
Abstract: The spin crossover compound Fe(H2B(pyrazole)(pyridylpyrazole))2 was investigated in detail on Ag(111) with scanning tunneling microscopy (STM). A large fraction of the deposited molecules condenses into gridlike tetramers. Two molecules of each tetramer may be converted between two states by current injection. We attribute this effect to a spin transition. This interpretation is supported by control experiments on the analogous, magnetically passive Zn compound that forms virtually identical tetramers but exhibits no switching. The switching yields were studied for various electron energies, and the resulting values exceed those reported from other SCO systems by 2 orders of magnitude. The other two molecules of a tetramer were immutable. However, they may be used as contacts for current injection that leads to conversion of one of their neighbors. This "remote"switching is fairly efficient with yields reduced by only one to two orders of magnitude compared to direct excitation of a switchable molecule. We present a model of the tetramer structure that reproduces key observations from the experiments. In particular, sterical blocking prevents spin crossover of two molecules of a tetramer. Density functional theory calculations show that the model indeed represents a minimum energy structure. They also reproduce STM images and corroborate a remote-switching mechanism that is based on electron transfer between molecules.
BibTeX:
@article{Johannsen2021,
   title = {Electron-Induced Spin-Crossover in Self-Assembled Tetramers},
   author = {Johannsen, Sven and Ossinger, Sascha and Markussen, Troels and Tuczek, Felix and Gruber, Manuel and Berndt, Richard},
  
   journal = {ACS Nano},
  
   publisher = {American Chemical Society},
   volume = {15},
   number = {7},
   pages = {11770--11778},
   year = {2021},
   keywords = {cluster,intermolecular energy transfer,molecular switch,scanning tunneling microscopy,spin crossover,surface},
  
   doi = {10.1021/acsnano.1c02698},
   url = {https://pubs.acs.org/doi/abs/10.1021/acsnano.1c02698},
}
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},
  
}
M.S. Jyothi, V. Nagarajan & R. Chandiramouli, Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight, Computational and Theoretical Chemistry, Vol. 1204 pp. 113381 (2021)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2021.113381   
Abstract: The adsorption properties of benzene and phenol molecules on 4–8 arsenene nanotubes (4–8 AsNT) are investigated based on the DFT framework. The structural stability is confirmed with a formation energy of 4–8 AsNT, which has −3.696 eV/atom. The band structure and density of states spectrum reveal that 4–8 AsNT exhibits a band gap of 0.504 eV. The adsorption energy for the complex structure is noticed to be in the scope of −0.253 eV to −0.602 eV, which confirms that the benzene and phenol molecules are physisorbed on 4–8 AsNT. The charge transfer and electron density difference support the change in the electronic attributes of 4–8 AsNT due to the adsorption of benzene and phenol molecules on 4–8 AsNT. The chemi-resistive nature is observed upon adsorption of benzene/phenol on 4–8 AsNT. Thus, the study reveals that 4–8 AsNT can be employed as a chemical nanosensor for benzene and phenol detection.
BibTeX:
@article{Jyothi2021,
   title = {Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight},
   author = {Jyothi, M. S. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Computational and Theoretical Chemistry},
  
   publisher = {Elsevier},
   volume = {1204},
  
   pages = {113381},
   year = {2021},
   keywords = {Arsenene,Benzene,Electronic properties,Nanotube,Phenol},
  
   doi = {10.1016/j.comptc.2021.113381},
  
}
Dawei Kang, Zheng Wei Zuo, Zhaowu Wang & Weiwei Ju, Multi-shaped strain soliton networks and moiré-potential-modulated band edge states in twisted bilayer SiC, RSC Advances, Vol. 11(39), pp. 24366--24373 (2021)
Abstract    BibTeX    DOI: 10.1039/d1ra02139g    URL: https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra02139g https://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra02139g   
Abstract: Tuning the interlayer twist angle provides a new degree of freedom to exploit the potentially excellent properties of two dimensional layered materials. Here we investigate the structural and electronic properties of twisted bilayer SiC under a series of twist angles using first principle calculations. The interplay of interlayer van der Waals interactions and intralayer strain induces dramatic in-plane and out-of-plane displacements. The expansion or contraction of specific stacking domains can be interpreted as the result of the energy minimization rule. By means of order parameter analysis, the triangular or hexagonal strain soliton networks are found to separate adjacent stacking domains. The unique overlapped zigzag atom lines in strain solitons provide a unique characteristic for experimental imaging. The top valence band and bottom conduction band evolve into flat bands with the smallest band width of 4 meV, indicating a potential Mott-insulator phase. The moiré-potential-modulated localization pattern of states in the flat band, which is dependent sensitively on the structure relaxation, controls the flat band width. The moiré-pattern-induced structural and electronic properties of twisted bilayer SiC are promising for application in nanoscale electronic and optical devices.
BibTeX:
@article{Kang2021,
   title = {Multi-shaped strain soliton networks and moiré-potential-modulated band edge states in twisted bilayer SiC},
   author = {Kang, Dawei and Zuo, Zheng Wei and Wang, Zhaowu and Ju, Weiwei},
  
   journal = {RSC Advances},
  
   publisher = {The Royal Society of Chemistry},
   volume = {11},
   number = {39},
   pages = {24366--24373},
   year = {2021},
  
  
   doi = {10.1039/d1ra02139g},
   url = {https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra02139g https://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra02139g},
}
Mohammed Benali Kanoun & Souraya Goumri-Said, Insights into the impact of Mn-doped inorganic CsPbBr3 perovskite on electronic structures and magnetism for photovoltaic application, Materials Today Energy, Vol. 21 pp. 100796 (2021)
Abstract    BibTeX    DOI: 10.1016/j.mtener.2021.100796   
Abstract: Lead halide perovskite has been proven to be an attractive candidate for good application prospects in photoelectric cells such as solar cell devices. Modification of CsPbBr3 perovskite by doping with the transition metal Mn has turned into a progressively essential effort owing to the necessity to control fundamental properties and improve luminescence and structural stability of materials. Here, we carried out first-principle computations to explore the structural, electronic, and optical behavior of CsPbBr3 and Mn-doped CsPbBr3 perovskite on the basis of generalized gradient approximation functional within the framework of density-functional theory (DFT) including the spin−orbit coupling and using DFT-1/2 methods. Our results reveal that the inorganic CsPbBr3 has become a ferromagnetic material by introducing Mn, displaying a large magnetic moment of 4.995 μB. It is found that doping the perovskite with Mn exhibits substantial modification in electronic structures, leading to reduced bandgaps as well as the high carrier effective masses. Furthermore, the optical property analysis reveals that a redshift phenomenon was observed from absorption coefficient spectra, which is owing to the Mn doping into CsPbBr3. Besides, we extend our calculation to compute the electronic transport properties by combining the first-principle method with non-equilibrium Green's function theory. Our findings reveal that the spin down I–V curves of Mn-doped CsPbBr3 exhibit a negative differential resistive feature owing to the spin-resolved transmission in the voltage interval. Moreover, the investigated system shows an interesting spin filtration efficiency around 80%. These outcomes may be conducted by experimenters for an attentive design of Mn-doped inorganic CsPbBr3 toward improving photovoltaic performances.
BibTeX:
@article{Kanoun2021,
   title = {Insights into the impact of Mn-doped inorganic CsPbBr3 perovskite on electronic structures and magnetism for photovoltaic application},
   author = {Kanoun, Mohammed Benali and Goumri-Said, Souraya},
  
   journal = {Materials Today Energy},
  
   publisher = {Elsevier},
   volume = {21},
  
   pages = {100796},
   year = {2021},
   keywords = {DFT-1/2 method,Electronic transport,Inorganic perovskite,Mn-doping,Non-equilibrium Green's function (NEGF) model,Optical spectra},
  
   doi = {10.1016/j.mtener.2021.100796},
  
}
Miriam Karpiʼnska, Minpeng Liang, Roman Kempt, Kati Finzel, Machteld Kamminga, Mateusz Dyksik, Nan Zhang, Catherine Knodlseder, Duncan K. Maude, Michał Baranowski, Kłopotowski, Jianting Ye, Agnieszka Kuc & Paulina Plochocka, Nonradiative Energy Transfer and Selective Charge Transfer in a WS2/(PEA)2PbI4Heterostructure, ACS Applied Materials and Interfaces, Vol. 13(28), pp. 33677--33684 (2021)
Abstract    BibTeX    DOI: 10.1021/acsami.1c08377    URL: https://pubs.acs.org/doi/abs/10.1021/acsami.1c08377   
Abstract: van der Waals heterostructures are currently the focus of intense investigation; this is essentially due to the unprecedented flexibility offered by the total relaxation of lattice matching requirements and their new and exotic properties compared to the individual layers. Here, we investigate the hybrid transition-metal dichalcogenide/2D perovskite heterostructure WS2/(PEA)2PbI4 (where PEA stands for phenylethylammonium). We present the first density functional theory (DFT) calculations of a heterostructure ensemble, which reveal a novel band alignment, where direct electron transfer is blocked by the organic spacer of the 2D perovskite. In contrast, the valence band forms a cascade from WS2 through the PEA to the PbI4 layer allowing hole transfer. These predictions are supported by optical spectroscopy studies, which provide compelling evidence for both charge transfer and nonradiative transfer of the excitation (energy transfer) between the layers. Our results show that TMD/2D perovskite (where TMD stands for transition-metal dichalcogenides) heterostructures provide a flexible and convenient way to engineer the band alignment.
BibTeX:
@article{Karpinska2021,
   title = {Nonradiative Energy Transfer and Selective Charge Transfer in a WS2/(PEA)2PbI4Heterostructure},
   author = {Karpiʼnska, Miriam and Liang, Minpeng and Kempt, Roman and Finzel, Kati and Kamminga, Machteld and Dyksik, Mateusz and Zhang, Nan and Knodlseder, Catherine and Maude, Duncan K. and Baranowski, Michał and Kłopotowski and Ye, Jianting and Kuc, Agnieszka and Plochocka, Paulina},
  
   journal = {ACS Applied Materials and Interfaces},
  
   publisher = {American Chemical Society},
   volume = {13},
   number = {28},
   pages = {33677--33684},
   year = {2021},
   keywords = {2D perovskites,TMDs,WS2,charge transfer,energy transfer,heterostructure,photoluminescence},
  
   doi = {10.1021/acsami.1c08377},
   url = {https://pubs.acs.org/doi/abs/10.1021/acsami.1c08377},
}
Jupinder Kaur & Ravinder Kumar, Borospherene-based biomarker for DNA sequencing: a DFT study, Journal of Computational Electronics, pp. 1--14 (2021)
Abstract    BibTeX    DOI: 10.1007/s10825-021-01731-6    URL: https://link.springer.com/article/10.1007/s10825-021-01731-6   
Abstract: Density functional theory and non-equilibrium Green's function were utilized to explore the feasibility of borospherene (B40) as a biomarker for predicting the sequence of individual nucleobases in a DNA strand. In this context, total and adsorption energies, charge transfer, electron densities, transmission spectra, density of states (DOS), molecular energy spectra, HOMO–LUMO gaps, eigenstates, and current–voltage curve were determined. It is deduced that all DNA nucleobases were physisorbed on the surface of borospherene. On analysis of the transmission spectra and DOS, HOMO-mediated transmission was visualized in all the borospherene-nucleobase molecular junctions. The highest HOMO–LUMO gap was assayed by a borospherene-adenine device. The I–V curve showed a different current curve for all the devices, thus proving that borospherene is a suitable candidate to be explored as a biomarker for determining the sequence of nucleobases in DNA. In addition, negative differential resistance (NDR) is exhibited by the borospherene-cytosine complex, thus opening doors for utilizing it to design advanced electronic nano-devices in the future.
BibTeX:
@article{Kaur2021,
   title = {Borospherene-based biomarker for DNA sequencing: a DFT study},
   author = {Kaur, Jupinder and Kumar, Ravinder},
  
   journal = {Journal of Computational Electronics},
  
   publisher = {Springer},
  
  
   pages = {1--14},
   year = {2021},
   keywords = {B40,DFT,DNA,Nanoelectronics,Sensor},
  
   doi = {10.1007/s10825-021-01731-6},
   url = {https://link.springer.com/article/10.1007/s10825-021-01731-6},
}
Priya Kaushal, Tarun Chaudhary & Gargi Khanna, Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer, Silicon, pp. 1--9 (2021)
Abstract    BibTeX    DOI: 10.1007/s12633-021-01256-4    URL: https://link.springer.com/article/10.1007/s12633-021-01256-4   
Abstract: The present work is based on the computational study of MoS2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS2 monolayer, defected MoS2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25 eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7 %) on the bandgap and effective mass of charge carriers of these MoS2 structures has been investigated. The bandgap decrease of 5.76 %, 31.86 % and 6.03 % has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low. The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications.
BibTeX:
@article{Kaushal2021,
   title = {Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer},
   author = {Kaushal, Priya and Chaudhary, Tarun and Khanna, Gargi},
  
   journal = {Silicon},
  
   publisher = {Springer},
  
  
   pages = {1--9},
   year = {2021},
   keywords = {First principles,MoS2 monolayer,Strain effect,Two-dimensional materials},
  
   doi = {10.1007/s12633-021-01256-4},
   url = {https://link.springer.com/article/10.1007/s12633-021-01256-4},
}
Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen, Inga Gudem Ringdalen & Are Strandlie, Modified embedded atom method potential for Fe-Al intermetallics mechanical strength: A comparative analysis of atomistic simulations, Physica B: Condensed Matter, Vol. 618 pp. 413157 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physb.2021.413157   
Abstract: The structural and mechanical properties of Fe-Al compounds (FeAl, Fe2Al, Fe3Al, FeAl2, FeAl3, Fe2Al5) have been studied using modified embedded atom method (MEAM) potentials. The equilibrium lattice constants, formation enthalpies, and elastic properties have been investigated and compared with other studies. The calculated lattice constants show good agreement with the embedded atom method (EAM) and density functional theory (DFT) calculations and with experiments. All Fe-Al compounds are mechanically stable according to the elastic constants restrictions. The calculated bulk modulus of the compounds does not show a linear relation with Fe concentration, which is most probably caused by the mechanical anisotropy of Fe-Al compounds. However, comparison of the Fe-Al mechanical properties of MEAM, DFT and EAM-based approaches and experiments show non-consistent differences, which reflects uncertainties with several of these methods, due to assumptions and simplifications imposed during calculations. In general, DFT calculations are closer to experimental observations than semi-empirical potentials. Comprehensive comparisons are made based on theoretical and experimental methodologies.
BibTeX:
@article{Khalid2021,
   title = {Modified embedded atom method potential for Fe-Al intermetallics mechanical strength: A comparative analysis of atomistic simulations},
   author = {Khalid, Muhammad Zeeshan and Friis, Jesper and Ninive, Per Harald and Marthinsen, Knut and Ringdalen, Inga Gudem and Strandlie, Are},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {North-Holland},
   volume = {618},
  
   pages = {413157},
   year = {2021},
   keywords = {Atomistic simulations,Elastic properties,Fe-Al intermetallics},
  
   doi = {10.1016/j.physb.2021.413157},
  
}
M.A. Khan & Michael N. Leuenberger, Ab initio calculations for electronic and optical properties of Er W defects in single-layer tungsten disulfide, Journal of Applied Physics, Vol. 130(11), pp. 115104 (2021)
Abstract    BibTeX    DOI: 10.1063/5.0055652    URL: https://aip.scitation.org/doi/abs/10.1063/5.0055652 https://aip.scitation.org/doi/10.1063/5.0055652   
Abstract: Ab initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (SL WS2) in the presence of substitutional Erbium defects (ErW) are presented, where the W atom is replaced by an Er atom. Although Er is much larger than W, we show that Er:SL WS2 is stable using density functional theory. In order to understand defect related optical transitions, odd states, which are usually neglected for pristine cases, need to be considered in addition to even states. We use group theory to derive strict selection rules for the optical transitions, which are in excellent agreement with the absorption spectrum calculated by means of the Kubo–Greenwood formula using the Kohn–Sham orbitals. Defects usually play an important role in tailoring electronic and optical properties of semiconductors. We show that neutral and negatively charged ErW defects lead to localized defect states in the band structure due to the f-orbital states of Er, which in turn give rise to sharp optical transitions in in-plane and out-of-plane components of the susceptibility tensor Im?∥ and Im?⊥, respectively. We identify the optical transitions at 5.3 ?m, 1.5 ?m, 1.2 ?m, 920 nm, 780 nm, 660 nm, and 550 nm to originate from ErW defect states. Our results for the optical spectra are in good agreement with experimental data.
BibTeX:
@article{Khan2021a,
   title = {Ab initio calculations for electronic and optical properties of Er W defects in single-layer tungsten disulfide},
   author = {Khan, M. A. and Leuenberger, Michael N.},
  
   journal = {Journal of Applied Physics},
  
   publisher = {AIP Publishing LLCAIP Publishing},
   volume = {130},
   number = {11},
   pages = {115104},
   year = {2021},
  
  
   doi = {10.1063/5.0055652},
   url = {https://aip.scitation.org/doi/abs/10.1063/5.0055652 https://aip.scitation.org/doi/10.1063/5.0055652},
}
Saba Khan, Muhammad Mushtaq, Golibjon R. Berdiyorov & Nacir Tit, Relevance of metal (Ca versus Mn) embedded C2N for energy-storage applications: Atomic-scale study, International Journal of Hydrogen Energy, Vol. 46(2), pp. 2445--2463 (2021)
Abstract    BibTeX    DOI: 10.1016/j.ijhydene.2020.10.040    URL: https://linkinghub.elsevier.com/retrieve/pii/S0360319920338064   
Abstract: The suitability of embedding metal atoms (Ca versus Mn) in the pores of C2N to be employed as the anode material for metal-ion battery applications is studied using density-functional theory. The effect of single-atom catalyst (SAC) versus dimer-atom catalyst (DAC) on the uptake catalyst capacity is put under focus. Our results show that both metal atoms exhibit very strong interactions with the pyridinic-nitrogen pore and show the ability of the pore to accommodate either a single Ca atom or a dimer of Mn atoms within its membrane-plane. While the theoretical irreducible capacitance in case of SAC Ca catalyst is limited to about 200 mAhg−1, it can exceed this value in case of DAC-Mn catalyst to reach 1110 mAhg−1. Regarding the adsorption, the H2 molecule exhibits strong physisorption on Ca-catalyst and moderate chemisorption on Mn-catalyst, with an adsorption energy increasing from SAC to DAC cases. The SAC of Mn is found not only concurrent candidate to Ca for energy-storage applications but further promising for platform of reusable hydrogen gas-sensors with very low recovery time (i.e., τ « 1 s). Our findings are in good agreement with the available experimental data and theoretical results.
BibTeX:
@article{Khan2021,
   title = {Relevance of metal (Ca versus Mn) embedded C2N for energy-storage applications: Atomic-scale study},
   author = {Khan, Saba and Mushtaq, Muhammad and Berdiyorov, Golibjon R. and Tit, Nacir},
  
   journal = {International Journal of Hydrogen Energy},
  
   publisher = {Elsevier Ltd},
   volume = {46},
   number = {2},
   pages = {2445--2463},
   year = {2021},
   keywords = {Adsorption kinetics,Chemisorption/physisorption: adsorbates on surface,Density-functional theory,Energy-storage,Gas-sensing,Graphene and related materials},
  
   doi = {10.1016/j.ijhydene.2020.10.040},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0360319920338064},
}
Kirtesh Pratap Khare, Rachana Kathal & Reena Srivastava, 6-Thioguanine sensing using Poly-pyrrole and Poly 9-vinyl carbazole: ab-initio Analysis, Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.06.040    URL: https://linkinghub.elsevier.com/retrieve/pii/S2214785321043856   
Abstract: Conducting polymers (CPs) based sensors have emerged as rapid, cost effective, simple in situ devices for determination of analytes. CPs are much explored sensor materials due to their unique properties like, tunable conductivity, structural versatility, stability and multiple synthetic pathways. In the present work investigations on the sensing ability of poly-pyrrole (PPy) and poly 9-vinyl carbazole (PNVK) for 6-Thioguanine (6-TG) anti-cancer drug molecule through the ab-initio approach have been reported. The sensitivity of poly-pyrrole and poly 9-vinyl carbazole with 6-Thioguanine anti-cancer drug molecule has been discussed in terms of HOMO-LUMO gap, density of states (DOS), adsorption energy (Eads) and recovery time (τ). The computed negative adsorption energy indicates the physical adsorption and exothermic reaction between poly-pyrrole, poly 9-vinyl carbazole and 6-Thioguanine molecule. The investigation revealed that the poly 9-vinyl carbazole is better sensor in terms of stability and recovery time for the detection of 6-Thioguanine anti-cancer drug molecule in comparison to poly-pyrrole.
BibTeX:
@article{Khare2021,
   title = {6-Thioguanine sensing using Poly-pyrrole and Poly 9-vinyl carbazole: ab-initio Analysis},
   author = {Khare, Kirtesh Pratap and Kathal, Rachana and Srivastava, Reena},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.06.040},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2214785321043856},
}
Saurabh Kharwar, Sangeeta Singh & Neeraj K. Jaiswal, First-Principles Investigations of N-Vacancy Induced Zigzag Boron Nitride Nanoribbons for Nanoscale Resonant Tunneling Applications, Journal of Electronic Materials 2021 50:10, Vol. 50(10), pp. 5664--5681 (2021)
Abstract    BibTeX    DOI: 10.1007/S11664-021-09096-Z    URL: https://link.springer.com/article/10.1007/s11664-021-09096-z   
Abstract: The structural, electronic, and transport properties of zigzag boron nitride nanoribbons (ZBNNRs) with nitrogen-vacancy (N-vacancy) at the center (N-V@C), at the edge (N-V@E), and at the center as well as edge (N-V@CE) are investigated. This work deploys density functional theory (DFT) along with non-equilibrium Green's function (NEGF) formalism. Present DFT-based calculations reveal that a metallic/semiconducting nature can be obtained in N-vacancy ZBNNRs via selective H-passivation. The most structurally stable structure in N-vacancy ZBNNRs is observed for HBN-NV



_E

irrespective of ribbon width. The current–voltage characteristics of pristine, bare, and N-vacancy ZBNNRs devices demonstrated that the bare ZBNNRs exhibit maximum current as compared to the N-vacancy ZBNNRs device under low bias. This is because the vacancy defect breaks the edge states and produces some localized defect-induced states, which suppress the electron transmission and reduces current to get a better



I_P/I_V

(peak to valley current ratio PVCR) ratio. It is worth mentioning here that even negative differential resistance (NDR) with a sufficiently high



I_P/I_V

ratio has also been observed for BNH-NV



_E

of the order of 10



^10

in both positive and negative biasing. The observed NDR effect suggests that selective H-passivation in N-vacancy ZBNNRs has immense potential applications for nanoscale NDR devices.
BibTeX:
@article{Kharwar2021,
   title = {First-Principles Investigations of N-Vacancy Induced Zigzag Boron Nitride Nanoribbons for Nanoscale Resonant Tunneling Applications},
   author = {Kharwar, Saurabh and Singh, Sangeeta and Jaiswal, Neeraj K.},
  
   journal = {Journal of Electronic Materials 2021 50:10},
  
   publisher = {Springer},
   volume = {50},
   number = {10},
   pages = {5664--5681},
   year = {2021},
   keywords = {Characterization and Evaluation of Materials,Electronics and Microelectronics,Instrumentation,Optical and Electronic Materials,Solid State Physics},
  
   doi = {10.1007/S11664-021-09096-Z},
   url = {https://link.springer.com/article/10.1007/s11664-021-09096-z},
}
A. Kochaev, R. Meftakhutdinov, R. Sibatov, K. Katin, M. Maslov & V. Efimov, Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation, Applied Surface Science, Vol. 562 pp. 150150 (2021)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2021.150150   
Abstract: Recently, a new compound, borophene-graphene vertical heterostructure, has been grown successfully on argent substrate. Unlike van der Waals heterostructures composed of two-dimensional (2D) materials, borophene is covalently bound to graphene. It is assumed that hydrogen and fluorine doping can significantly expand applications of this material. Here, we provide a detailed study of H- and F-passivated borophene-graphene layers. Structural, dynamic, electronic, optic, elastic, and piezoelectric properties are analyzed. Through DFT calculation, we show that the type of doping determines the strength of interlayer interaction in the proposed borophene-graphene materials. It turned out the band structure of the borophene-graphene can be tuned by passivating but only three of the six considered heterostructures are dynamically stable. Possible applications in acousto- and optoelectronics of stable materials with high values of piezoelectric constants and absorption coefficients are shortly discussed.
BibTeX:
@article{Kochaev2021a,
   title = {Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation},
   author = {Kochaev, A. and Meftakhutdinov, R. and Sibatov, R. and Katin, K. and Maslov, M. and Efimov, V.},
  
   journal = {Applied Surface Science},
  
   publisher = {North-Holland},
   volume = {562},
  
   pages = {150150},
   year = {2021},
   keywords = {2D assembly,Covalent-bonding 2D materials,DFT,Van der Waals heterostructures},
  
   doi = {10.1016/j.apsusc.2021.150150},
  
}
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},
  
}
Yugesh Kumar, Sukadev Sahoo & Amit K. Chakraborty, Mechanical properties of graphene, defective graphene, multilayer graphene and SiC-graphene composites: A molecular dynamics study, Physica B: Condensed Matter, Vol. 620 pp. 413250 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physb.2021.413250   
Abstract: In this article, using molecular dynamics (MD) simulation, several mechanical properties of graphene were calculated for pristine single layer graphene sheet (SLGS), defective SLGS, multilayer graphene sheets (MLGS) without defects and for composites of SiC and graphene. Firstly, the room temperature elastic moduli (Young's, shear and bulk), constants and Poison's ratios were simulated for the above structures and then their properties such as stress vs strain under tensile and compressive loading were simulated within the temperature range of 300K–2000K. The simulations were performed in both zigzag and armchair directions of graphene surface and differences were observed in the mechanical properties. Simulations revealed that the location of defects as well as their type influence the elastic moduli and constants at room temperature and that their tensile and compressive properties vary with temperature. For both MLGS, and SiC-graphene composites, the properties improved with increase in number of continuous graphene layers.
BibTeX:
@article{Kumar2021,
   title = {Mechanical properties of graphene, defective graphene, multilayer graphene and SiC-graphene composites: A molecular dynamics study},
   author = {Kumar, Yugesh and Sahoo, Sukadev and Chakraborty, Amit K.},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {North-Holland},
   volume = {620},
  
   pages = {413250},
   year = {2021},
   keywords = {Compressive strength,Mechanical properties,Molecular dynamics,Reuss-Voigt-Hill approximation,SiC-graphene composite,Tensile strength},
  
   doi = {10.1016/j.physb.2021.413250},
  
}
Vijay Rao Kumbhare, Punya Prasanna Paltani & Manoj Kumar Majumder, First Principle Study of Electronic Property of Doped/Undoped Graphene Structure for Interconnect Application, pp. 77--80 (2021)
Abstract    BibTeX    DOI: 10.1109/nano51122.2021.9514343    URL: https://ieeexplore.ieee.org/document/9514343/   
Abstract: Emerging trends in the VLSI industry open a new way to explore the electronic behavior of the novel graphene due to fundamental limitations (physical and geometrical) of silicon CMOS technology. In order to accomplish it, the structural behavior of graphene under the influence of different intercalation doping materials is investigated using spin-polarized density functional theory (DFT) and nonequilibrium Green's function (NEGF). This work considers three different graphene structures such as an armchair, zigzag, and (3, 2) chiral configurations to demonstrate the transmission spectrum for doped and pristine multi-layered graphene nanoribbon (MLGNR). Further, pristine graphene is compared with the different intercalation doped materials such as Lithium (Li), Ferric chloride (FeCl 3 ), Arsenic pentafluoride (AsF 5 ), and Molybdenum pentachloride (MoCl 5 ) to observe the transmission in the central channel region. It is evident that the intercalated Li doping on zigzag MLGNR provides 71.60%, 95.12%, and 88.23% higher transmission in the central channel region compared to pristine zigzag, armchair, and (3, 2) chiral structures, respectively. Therefore, it is observed that intercalation doping is a suitable choice to improve the metallic nature of MLGNR structure that can be a better choice for nanoscale interconnect application.
BibTeX:
@inproceedings{Kumbhare2021,
   title = {First Principle Study of Electronic Property of Doped/Undoped Graphene Structure for Interconnect Application},
   author = {Kumbhare, Vijay Rao and Paltani, Punya Prasanna and Majumder, Manoj Kumar},
   booktitle = {2021 IEEE 21st International Conference on Nanotechnology (NANO)},
  
  
   publisher = {IEEE},
  
  
   pages = {77--80},
   year = {2021},
  
  
   doi = {10.1109/nano51122.2021.9514343},
   url = {https://ieeexplore.ieee.org/document/9514343/},
}
Dongzhe Li, Jonas L. Bertelsen, Nick Papior, Alexander Smogunov & Mads Brandbyge, Surface states and related quantum interference in ab initio electron transport, Physical Review Research, Vol. 3(3), pp. 033017 (2021)
Abstract    BibTeX    DOI: 10.1103/physrevresearch.3.033017    URL: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033017   
Abstract: Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However, accurate incorporation of surface states in ab initio quantum transport simulations remains still an unresolved problem. Here we go beyond the state-of-the-art non-equilibrium Green's function formalism through the evaluation of the self-energy in real-space, enabling electron transport without using artificial periodic in-plane conditions. We demonstrate the method on three representative examples based on Au(111): a clean surface, a metallic nanocontact, and a single-molecule junction. We show that SS can contribute more than 30% of the electron transport near the Fermi energy. A significant and robust transmission drop is observed at the SS band edge due to quantum interference in both metallic and molecular junctions, in good agreement with experimental measurements. The origin of this interference phenomenon is attributed to the coupling between bulk and SS transport channels and it is reproduced and understood by tight-binding model. Furthermore, our method predicts much better quantized conductance for metallic nanocontacts.
BibTeX:
@article{Li2021d,
   title = {Surface states and related quantum interference in ab initio electron transport},
   author = {Li, Dongzhe and Bertelsen, Jonas L. and Papior, Nick and Smogunov, Alexander and Brandbyge, Mads},
  
   journal = {Physical Review Research},
  
   publisher = {American Physical Society},
   volume = {3},
   number = {3},
   pages = {033017},
   year = {2021},
   keywords = {doi:10.1103/PhysRevResearch.3.033017 url:https://d},
  
   doi = {10.1103/physrevresearch.3.033017},
   url = {https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033017},
}
Heming Li, Xinxin Jiang, Xuhui Xu, Ge Xu, Dongmei Li, Chong Li, Bin Cui & De-Sheng Liu, High mobility and enhanced photoelectric performance of two-dimensional ternary compounds NaCuX (X = S, Se, and Te), Physical Chemistry Chemical Physics, Vol. 23(3), pp. 2475--2482 (2021)
Abstract    BibTeX    DOI: 10.1039/d0cp05303a    URL: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp05303a https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05303a http://xlink.rsc.org/?DOI=D0CP05303A   
Abstract: Monolayer ternary materials NaCuX (X = S, Se, and Te) show high mobilities and strong optical absorption in the visible region. Two-dimensional (2D) materials have attracted great interest in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations combined with the non-equilibrium Green's function (NEGF) method, we predict a set of new 2D ternary materials, sodium copper chalcogenides (NaCuX, X = S, Se, and Te). These materials not only have direct band gaps ranging from 1.2 to 1.6 eV, but also possess relatively small carrier effective masses (0.1–0.2 m 0 ) at the band edges thus high carrier mobilities (10 3 –10 4 cm 2 V −1 s −1 ), which collectively imply that they are suitable for optical-electronic applications in the visible (even in the infrared) light region. Moreover, based on the high photo responsivity ( R ph ), e.g. , up to 0.105 A W −1 for NaCuTe, we design a series of NaCuX monolayer based high performance optoelectronic junctions. These properties indicate that NaCuX monolayers are promising candidate materials for photodetectors and photovoltaic units.
BibTeX:
@article{Li2021,
   title = {High mobility and enhanced photoelectric performance of two-dimensional ternary compounds NaCuX (X = S, Se, and Te)},
   author = {Li, Heming and Jiang, Xinxin and Xu, Xuhui and Xu, Ge and Li, Dongmei and Li, Chong and Cui, Bin and Liu, De-Sheng},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry (RSC)},
   volume = {23},
   number = {3},
   pages = {2475--2482},
   year = {2021},
  
  
   doi = {10.1039/d0cp05303a},
   url = {https://pubs.rsc.org/en/content/articlehtml/2021/cp/d0cp05303a https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp05303a http://xlink.rsc.org/?DOI=D0CP05303A},
}
Lijie Li, Piezoelectric properties of substitutionally doped β-Ga2O3, AIP Advances, Vol. 11(6), pp. 065111 (2021)
Abstract    BibTeX    DOI: 10.1063/5.0048975    URL: https://aip.scitation.org/doi/abs/10.1063/5.0048975   
Abstract: Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity, self-powered sensor devices. One of the fundamental prerequisites for such semiconductor materials to exhibit piezoelectric properties is the noncentrosymmetry of the crystal structures. β-Ga2O3 has been an emerging compound semiconductor material due to its ultra-wide bandgap. However, pristine β-Ga2O3 has an inversion center, displaying no piezoelectric effect. This work discovered that substitutionally doped β-Ga2O3 possesses piezoelectric property by using the first principles method, while a majority of previous research on its substitutional doping has been focused on the purposes of increasing electrical conductivity and formation of semiconductor heterojunctions. More interestingly, it is unveiled from this work that the formation energy has a clear relation with the piezoelectric coefficient.
BibTeX:
@article{Li2021b,
   title = {Piezoelectric properties of substitutionally doped β-Ga2O3},
   author = {Li, Lijie},
  
   journal = {AIP Advances},
  
   publisher = {AIP Publishing LLCAIP Publishing},
   volume = {11},
   number = {6},
   pages = {065111},
   year = {2021},
  
  
   doi = {10.1063/5.0048975},
   url = {https://aip.scitation.org/doi/abs/10.1063/5.0048975},
}
Qiang Li, Jie Yang, Qiuhui Li, Shiqi Liu, Linqiang Xu, Chen Yang, Lin Xu, Ying Li, Xiaotian Sun, Jinbo Yang & Jing Lu, Sub-5 nm Gate Length Monolayer MoTe 2 Transistors, The Journal of Physical Chemistry C, Vol. 125(35), pp. 19394--19404 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.1c01754    URL: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c01754 https://pubs.acs.org/doi/10.1021/acs.jpcc.1c01754   
Abstract: Since silicon-based field-effect transistors (FETs) are approaching their scaling limit, two-dimensional (2D) semiconductors have been proposed as alternative channel materials. Recently, air-stable 2D trilayer (TL) MoTe2 FETs with a 4 nm gate length have been fabricated experimentally. To explore the device performance limit of the monolayer MoTe2 FETs, we simulate the sub-5 nm gate length double-gate (DG) ML MoTe2 FETs by using the ab initio quantum transport method. We find that when taking negative capacitance technology and underlap into account, the performances of the 3 nm gate length p-type DG ML MoTe2 FETs can satisfy the International Technology Roadmap for Semiconductor 2013 requirements for both the high-performance and low-power applications in the 2028 horizon. Thus, ML MoTe2 as channel materials can scale Moore's law down to 3 nm.
BibTeX:
@article{Li2021c,
   title = {Sub-5 nm Gate Length Monolayer MoTe 2 Transistors},
   author = {Li, Qiang and Yang, Jie and Li, Qiuhui and Liu, Shiqi and Xu, Linqiang and Yang, Chen and Xu, Lin and Li, Ying and Sun, Xiaotian and Yang, Jinbo and Lu, Jing},
  
   journal = {The Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {125},
   number = {35},
   pages = {19394--19404},
   year = {2021},
  
  
   doi = {10.1021/acs.jpcc.1c01754},
   url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c01754 https://pubs.acs.org/doi/10.1021/acs.jpcc.1c01754},
}
Yuan Ji Li, Li Yuan Chen, Ying Hao Xia, Jin Ming Zhao, Yan Qi Mu, Guang Ping Zhang & Yang Song, Designing multifunctional single-molecule devices by mononuclear or binuclear manganese phthalocyanines, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 134 pp. 114896 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2021.114896   
Abstract: Molecular-scale magnetic devices have attracted great attention of research in recent years. In this work, by using the non-equilibrium Green's function (NEGF) method in combination with density functional theory (DFT), we investigated the spin transport properties of manganese phthalocyanine based spintronic devices constructed by a mononuclear manganese phthalocyanine (MnPc) or binuclear manganese phthalocyanine (Mn2Pc2) sandwiched between two zigzag-edge graphene nanoribbon (zGNR) electrodes. The calculation results show that both MnPc and Mn2Pc2 devices are good spin filters manifesting excellent spin filtering effect, which is originated from the distinct difference in the energy alignments of the spin-up and spin-down molecular electronic states with respect to the Fermi energy (EF) of zGNR electrodes. More interestingly, the spin polarization of the tunneling electrons through the devices is intimately opposite to that of Mn atom(s). Specifically, for a spin-up polarization of Mn in the devices, almost only the spin-down electrons are allowed to go through the device, and vice versa. In addition, spin filtering efficiency (SFE) of the devices is evidently enhanced in Mn2Pc2 devices in comparison with that of the MnPc devices, of which the value of SFE can reach almost 100%. This enhancement is attributed to the fact that the spin electronic states of Mn2Pc2 devices are closer to EF and there is a weaker localization in their spatial distributions induced by the external bias voltage. Furthermore, both MnPc and Mn2Pc2 devices can act as NOT logic gates by taking the spin polarization characteristics of Mn atom(s) and current of devices as input and output signals, respectively. This work demonstrates that mononuclear MnPc and binuclear Mn2Pc2 molecules have potential applications in designing multifunctional spintronic single-molecule devices.
BibTeX:
@article{Li2021a,
   title = {Designing multifunctional single-molecule devices by mononuclear or binuclear manganese phthalocyanines},
   author = {Li, Yuan Ji and Chen, Li Yuan and Xia, Ying Hao and Zhao, Jin Ming and Mu, Yan Qi and Zhang, Guang Ping and Song, Yang},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {North-Holland},
   volume = {134},
  
   pages = {114896},
   year = {2021},
   keywords = {Density functional theory,NOT logic gate,Nonequilibrium Green's function method,Single-molecule device,Spin filter},
  
   doi = {10.1016/j.physe.2021.114896},
  
}
Hao Liu, Pan Wang, Longfei Pan, Hongyu Wen, Yueyang Liu, Haibin Wu, Yixin Zong, Xiangwei Jiang, Zhongming Wei & Jianbai Xia, High-performance magnetic tunnel junctions based on two-dimensional Bi2O2Se, Journal of Magnetism and Magnetic Materials, Vol. 539 pp. 168346 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jmmm.2021.168346   
Abstract: Magnetic tunnel junctions (MTJs) have attracted tremendous interests recently because of their potential application in magnetoresistive random access high-density memory and magnetic sensor. However, the performance of them is far from satisfying due to the various problems exist in tunnel barrier materials. Here, we propose to use two-dimensional (2D) Bi2O2Se material, which is advantageous in reducing the MTJ size, as the tunnel barrier, and demonstrate that it is able to generate very large tunnel magnetoresistance (TMR) when integrated with CoFe electrodes. The underlying mechanism is elaborated by analyzing the band structures, electron transmission and interface properties. These results provide important guidance for designing high-density and high-performance MTJs.
BibTeX:
@article{Liu2021b,
   title = {High-performance magnetic tunnel junctions based on two-dimensional Bi2O2Se},
   author = {Liu, Hao and Wang, Pan and Pan, Longfei and Wen, Hongyu and Liu, Yueyang and Wu, Haibin and Zong, Yixin and Jiang, Xiangwei and Wei, Zhongming and Xia, Jianbai},
  
   journal = {Journal of Magnetism and Magnetic Materials},
  
   publisher = {North-Holland},
   volume = {539},
  
   pages = {168346},
   year = {2021},
  
  
   doi = {10.1016/j.jmmm.2021.168346},
  
}
Hai Liu, Wenhuan Zhu, Xingwei Ding, Yizhong Huang & Maolin Bo, Abnormal Deviation of Temperature-Resistivity Correlation for Nanostructured Delafossite CuCrO2Due to Local Reconfiguration, Journal of Physical Chemistry C, Vol. 124(52), pp. 28555 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.0c08639    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08639   
Abstract: Nanostructured metal-oxide semiconductors stand at an essential frontier of nanoelectronics applications. However, their electrical properties and conductive mechanism above room temperature have not been investigated. In this study, we investigate the electrical conductivities of CuCrO2 nanoparticles using spectroscopic and computational methods. An abnormal deviation of temperature-resistivity correlation was observed, which was attributed to the local reconfiguration of nanostructures based on the bond order length strength-bond charge model. This novel perspective about electrical conduction provides valuable insights into advanced surface nanomaterial designs.
BibTeX:
@article{Liu2021,
   title = {Abnormal Deviation of Temperature-Resistivity Correlation for Nanostructured Delafossite CuCrO2Due to Local Reconfiguration},
   author = {Liu, Hai and Zhu, Wenhuan and Ding, Xingwei and Huang, Yizhong and Bo, Maolin},
  
   journal = {Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {124},
   number = {52},
   pages = {28555},
   year = {2021},
  
  
   doi = {10.1021/acs.jpcc.0c08639},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08639},
}
Qian Liu, Jia Jin Li, Dan Wu, Xiao Qing Deng, Zhen Hua Zhang, Zhi Qiang Fan & Ke Qiu Chen, Gate-controlled reversible rectifying behavior investigated in a two-dimensional MoS2 diode, Physical Review B, Vol. 104(4), pp. 045412 (2021)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.104.045412    URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.045412   
Abstract: By using density functional theory and ab initio quantum-transport simulation, we study the Schottky barrier and the rectifying behavior of diodes consisting of the two-dimensional metal phase 1T-MoS2 and semiconductor phase 2H-MoS2. The results show that the Schottky barrier of the out-of-plane (OP) contacted MoS2 heterostructure diode is a little different from that of the in-plane (IP) contacted MoS2 heterostructure diode. The current-voltage characteristics show that the OP diode has the better rectifying behavior compared to the IP diode under the zero gate voltage. The corresponding maximum rectifier ratio of the OP Schottky barrier diode is close to 107 at 0.9 V bias voltage. More interestingly, we find that the gate voltage can be used to effectively control the rectifying behavior of the two diodes. The positive gate voltages can increase the current value of two Schottky barrier diodes, but weaken their rectification ratios. The negative gate voltages can reverse the rectifying direction of two Schottky barrier diodes. The above results provide good theoretical guidance for the designing of diode devices based on two-dimensional materials in the future.
BibTeX:
@article{Liu2021a,
   title = {Gate-controlled reversible rectifying behavior investigated in a two-dimensional MoS2 diode},
   author = {Liu, Qian and Li, Jia Jin and Wu, Dan and Deng, Xiao Qing and Zhang, Zhen Hua and Fan, Zhi Qiang and Chen, Ke Qiu},
  
   journal = {Physical Review B},
  
   publisher = {American Physical Society},
   volume = {104},
   number = {4},
   pages = {045412},
   year = {2021},
  
  
   doi = {10.1103/PhysRevB.104.045412},
   url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.045412},
}
Zhisong Liu, Feng Yu, Dong Dong, Rongrong Gui, Wenjian Li, Ruobing Sun, Yinji Wan, Jianming Dan, Qiang Wang & Bin Dai, Transition-metal‐doped ceria carried on two-dimensional vermiculite for selective catalytic reduction of NO with CO: Experiments and density functional theory, Applied Surface Science, Vol. 566 pp. 150704 (2021)
Abstract    BibTeX    DOI: 10.1016/J.APSUSC.2021.150704   
Abstract: Selective catalytic reduction (SCR) reduces oxynitrides from power plant and vehicle emissions, and enhancements in efficiency would lessen pollution further. We prepared a series of transition metal (TM) doped CeO2 catalysts by impregnating them with vermiculite (VMT) as a carrier for reducing NOx by SCR with carbon monoxide (CO–SCR). The catalyst performance was in the following order: Zn < Cr < Fe < no dopant < Mn < Ni < Co < Cu. In other words, Mn, Ni, Co, and Cu greatly promoted NO conversion compared with Ce/VMT alone, whereas Zn, Cr, and Fe dopants hindered NO conversion. We applied density functional theory (DFT) by structural optimization and potential configuration analyses of CeO2 (1 1 1) and TM–CeO2 (1 1 1), which enabled us to propose the reaction pathway and the potential energy distribution of the transition state. Our DFT analyses are in accordance with the sequence of the NO + CO reaction. The performance of the Cu catalyst was superior to the others. The CeO2 (1 1 1) lattice plane is primarily in the cerium species, whereas the Cu–O–Ce interface forms in two phases, which indicates a complex interplay between the copper and cerium. Furthermore, the catalyst has numerous surface oxygen vacancies (Ovs) and active *O species, and exhibits an impressive reduction capacity: the NO conversion reaches 100% with a gas hourly space velocity of 102,000 h−1 at 300 °C. The CO–SCR reaction pathway on the Cu–CeO2 (1 1 1) surface is as follows: R1: CO + Olattice → Ov; R2: 2NO → *ONNO → N2O + *O; R3: N2O → N2 + *O; R4: *O + CO → CO2; R5: *O + Ov → Olattice. The synergy of the dopants on the CeO2 (1 1 1) surface modulated the distribution of active centers in the catalyst, which in turn modulated the catalyst performance. Our research will be useful for flue gas remediation.
BibTeX:
@article{Liu2021c,
   title = {Transition-metal‐doped ceria carried on two-dimensional vermiculite for selective catalytic reduction of NO with CO: Experiments and density functional theory},
   author = {Liu, Zhisong and Yu, Feng and Dong, Dong and Gui, Rongrong and Li, Wenjian and Sun, Ruobing and Wan, Yinji and Dan, Jianming and Wang, Qiang and Dai, Bin},
  
   journal = {Applied Surface Science},
  
   publisher = {North-Holland},
   volume = {566},
  
   pages = {150704},
   year = {2021},
   keywords = {Cerium dioxide,Denitration,Density functional theory,Oxygen vacancy,Selective catalytic reduction,Two-dimensional vermiculite},
  
   doi = {10.1016/J.APSUSC.2021.150704},
  
}
Fei Lu, Yuan Li & Jiezhi Chen, Electronic Transport across the Grain Boundary of Poly-Si Channel in 3D NAND Flash Memory: A Theoretical Perspective | IEEE Conference Publication | IEEE Xplore, (2021)
Abstract    BibTeX    DOI: 10.1109/SNW51795.2021.00022    URL: https://ieeexplore.ieee.org/document/9499979/authors#authors   
Abstract: By first-principles calculations, we study how grain boundaries can quantitatively impact the electronic transport properties of poly-Si, which serves as transport channel in 3D NAND flash memory. We propose a double-ended nanodevice model of poly-Si to analyze four typical types of grain boundaries. It is shown that all the grain boundaries have negative impacts on electronic transport. In particular, the thickness of defective grain boundaries has the most prominent impact, indicating that reducing grain boundary thickness is important for improving the electronic transport properties of polv-Si.
BibTeX:
@inproceedings{Lu2021,
   title = {Electronic Transport across the Grain Boundary of Poly-Si Channel in 3D NAND Flash Memory: A Theoretical Perspective | IEEE Conference Publication | IEEE Xplore},
   author = {Lu, Fei and Li, Yuan and Chen, Jiezhi},
   booktitle = {2021 Silicon Nanoelectronics Workshop (SNW)},
  
  
  
  
  
  
   year = {2021},
  
  
   doi = {10.1109/SNW51795.2021.00022},
   url = {https://ieeexplore.ieee.org/document/9499979/authors#authors},
}
Steen Lysgaard & Juan Maria Garcia Lastra, Charge Transport in Al2S3and Its Relevance in Secondary Al-S Batteries, Journal of Physical Chemistry C, Vol. 125(30), pp. 16444--16450 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.1c04484    URL: https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c04484   
Abstract: In the past 5 years, we have witnessed an increased interest in developing secondary aluminum-sulfur (Al-S) batteries. One of the main obstacles to further advance this technology is the large overpotentials observed during the recharge of the battery, which to a large extent are related to the insulating nature of the discharge product, namely Al2S3. The present work aims to elucidate the mechanisms responsible for ionic and electronic transport in Al2S3 and their eventual connection with the experimentally observed overpotentials. We use density functional theory at the hybrid functional level to determine the concentrations and mobilities of a large set of potential charge carriers in the system. We found that despite decent mobilities, all carriers exhibit negligible concentrations at equilibrium potential and thus cannot contribute to the conductivity. Nevertheless, we estimate that a 1 V overpotential (a value very close to that observed experimentally) exponentially raises the presence of negatively charged interstitial sulfur ions to the point that a practical ionic conductivity is reached. Our study points out the importance of designing strategies to increase the concentrations of charge carriers in Al2S3 to reduce the overpotentials in Al-S batteries.
BibTeX:
@article{Lysgaard2021,
   title = {Charge Transport in Al2S3and Its Relevance in Secondary Al-S Batteries},
   author = {Lysgaard, Steen and Garcia Lastra, Juan Maria},
  
   journal = {Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {125},
   number = {30},
   pages = {16444--16450},
   year = {2021},
  
  
   doi = {10.1021/acs.jpcc.1c04484},
   url = {https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c04484},
}
Jialin Ma, Jizhe Song, Yuqing Cheng & Mengtao Sun, Plexciton and electron–phonon interaction in tip‐enhanced resonance Raman scattering, Journal of Raman Spectroscopy, (2021)
Abstract    BibTeX    DOI: 10.1002/jrs.6191    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.6191 https://onlinelibrary.wiley.com/doi/abs/10.1002/jrs.6191 https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jrs.6191   
Abstract: We investigate physical mechanism on plexciton and electron–phonon interaction in tip-enhanced resonance Raman scattering (TERRS). Plexcitons are polaritonic modes that result from the strong coupling between excitons and plasmons. Exciton and plasmon coupling interaction can result in two plexciton peaks; and the plexciton peak at low energy (bright mode) is greatly enhanced, and the plexciton peak at high energy (dark mode) is suppressed in TERRS. The bright mode of plexciton can coherently strongly enhance resonance Raman scattering in TERRS. The total enhancement in TERRS can reach up to the order of 1011, including plexciton enhancement of 108 and molecular resonance Raman enhancement of 103. Interaction between voltage/current and molecular vibrations (electron–phonon interaction) can also further strongly enhance the intensity of Raman scattering in TERRS. The electron–phonon interaction at different incident light is theoretically revealed for plexciton-enhanced resonant Raman scattering in TERRS. Our theoretical results can promote the deeper understanding the contributions of plexciton and electron–phonon interaction to TERRS.
BibTeX:
@article{Ma2021,
   title = {Plexciton and electron–phonon interaction in tip‐enhanced resonance Raman scattering},
   author = {Ma, Jialin and Song, Jizhe and Cheng, Yuqing and Sun, Mengtao},
  
   journal = {Journal of Raman Spectroscopy},
  
   publisher = {John Wiley & Sons, Ltd},
  
  
  
   year = {2021},
   keywords = {electron,enhanced resonance Raman scattering,exciton interaction,phonon interaction,plasmon,plexciton,tip},
  
   doi = {10.1002/jrs.6191},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/jrs.6191 https://onlinelibrary.wiley.com/doi/abs/10.1002/jrs.6191 https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jrs.6191},
}
Lukasz Macewicz, Krzysztof Pyrchla, Robert Bogdanowicz, Gamini Sumanasekera & Jacek B. Jasinski, Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons, The Journal of Physical Chemistry Letters, Vol. 12(34), pp. 8347--8354 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpclett.1c02064    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02064 https://pubs.acs.org/doi/10.1021/acs.jpclett.1c02064   
Abstract: Chemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming ultralong ribbon-like structures with the length to the width aspect ratio of up to 500. Computational modeling of the growth mechanism of a BP flake is also presented in support of the observed columnar growth. Calculation of the average energy of the molecule in the asymmetric flakes shows that the growth of the structure in the zigzag direction is more energetically favorable than in the armchair direction.
BibTeX:
@article{Macewicz2021,
   title = {Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons},
   author = {Macewicz, Lukasz and Pyrchla, Krzysztof and Bogdanowicz, Robert and Sumanasekera, Gamini and Jasinski, Jacek B.},
  
   journal = {The Journal of Physical Chemistry Letters},
  
   publisher = {American Chemical Society},
   volume = {12},
   number = {34},
   pages = {8347--8354},
   year = {2021},
  
  
   doi = {10.1021/acs.jpclett.1c02064},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02064 https://pubs.acs.org/doi/10.1021/acs.jpclett.1c02064},
}
Himani Malik, Thomas Halbritter, Alexander Heckel & Thiruvancheril G. Gopakumar, Light-Induced Quantitative and Electrical-Field-Induced Barrierless Switching of Spiropyran Derivative on Graphite Surface, Journal of Physical Chemistry Letters, Vol. 12(23), pp. 5463--5468 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpclett.1c01186    URL: https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c01186   
Abstract: A new class of pyridine-based spiropyran (SP) shows photoinduced reversible switching between the closed SP and ring-opened merocyanine (MC). We show that a condensed crystalline monolayer of SP on graphite can be quantitatively converted to MC upon UV irradiation. In solution only ∼10% of SP can be transformed to MC because of the establishment of a photostationary state. Using an electrical field applied by a scanning tunneling microscopy (STM) tip, single molecules are reversibly switched between SP and MC forms in their condensed phases without any threshold voltage at ambient conditions. The microscopic structure of submonolayer films of SP and MC are investigated using atomic force microscopy (AFM) and STM.
BibTeX:
@article{Malik2021,
   title = {Light-Induced Quantitative and Electrical-Field-Induced Barrierless Switching of Spiropyran Derivative on Graphite Surface},
   author = {Malik, Himani and Halbritter, Thomas and Heckel, Alexander and Gopakumar, Thiruvancheril G.},
  
   journal = {Journal of Physical Chemistry Letters},
  
   publisher = {American Chemical Society},
   volume = {12},
   number = {23},
   pages = {5463--5468},
   year = {2021},
  
  
   doi = {10.1021/acs.jpclett.1c01186},
   url = {https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c01186},
}
Rishikanta Mayengbam & S.K. Tripathy, First principles investigation of electronic and optical properties of cubic perovskite CH3NH3PbX3 (X = I, Cl), Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.05.687   
Abstract: In this paper, generalised gradient approximation (GGA) functional has been used to investigate the electronic and optical properties of cubic perovskites, CH3NH3PbX3 (X = I, Cl) with the framework of density functional theory. The perovskite materials were optimized structurally and the material properties of the optimized structures were calculated. Calculated structural parameters were observed to show a good agreement with the reported experimental values. Electronic properties of the cubic perovskites have been explored from calculations of the band structure and density of states. Optical properties have been calculated and analysed in the energy range from 0 to 5 eV. All the calculated parameters are compared with the reported experimental and theoretical values and a good consistency has been obtained.
BibTeX:
@article{Mayengbam2021,
   title = {First principles investigation of electronic and optical properties of cubic perovskite CH3NH3PbX3 (X = I, Cl)},
   author = {Mayengbam, Rishikanta and Tripathy, S.K.},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.05.687},
  
}
Ravi Mehla, Kumar Gaurav & Anurag Srivastava, Ammonia gas sensing via chlorobenzene QD based single electron transistor: A DFT study, Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.07.317    URL: https://linkinghub.elsevier.com/retrieve/pii/S2214785321051762   
Abstract: The sensing behavior of chlorobenzene quantum dot (QD)-based single electron transistor (SET) towards the ammonia (NH3) gas has been explored within the density functional theory (DFT) framework implemented through Synopsys-QuantumATK and Gaussian09 package. It has been observed that the NH3 molecule gets physisorbed on the chlorobenzene QD and consecutively alters the electronic properties, which is verified through the variations in the DOS profiles. The strength of adsorption has been analyzed by evaluating the adsorption energy and adsorption distance. Furthermore, the line scans on the charge stability diagram for isolated and NH3 adsorbed chlorobenzene SET have been performed along the various axes to realize the variations in the conductance states on adsorption.
BibTeX:
@article{Mehla2021,
   title = {Ammonia gas sensing via chlorobenzene QD based single electron transistor: A DFT study},
   author = {Mehla, Ravi and Gaurav, Kumar and Srivastava, Anurag},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.07.317},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2214785321051762},
}
Y. Min, G.C. Zhuang & K.L. Yao, Multifunctional molecular spintronics device based on neutral pi-radicals predicted by first-principles study, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 414 pp. 127633 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2021.127633   
Abstract: Recently, planar neutral pi-radicals were synthesized based on the insertion of tricoordinate B atoms in the triphenylmethyl framework (Kushida et al. (2017) [24]). This radical shows well balanced ambipolar carrier transport characteristics and has been used for the preparation of organic Mott-insulator transistors that work at room temperature. Here, using a first-principles method which combined non-equilibrium Green's function with spin-polarized density functional theory, we explore the transport properties of a molecular junction where a neutral pi-radical dimer is sandwiched between two Au electrodes. Obvious spin current polarization, dual spin polarized rectification, magnetoresistance and low bias negative differential conductance are obtained. Moreover, the molecular device shows strong magnetoelectric coupling that the bias not only diminishes and eventually eliminates radical's magnetic moment but also manipulates magnetic configuration. Our investigations may help design a new generation of transistors with multifunction, super-miniaturization and low-power consumption.
BibTeX:
@article{Min2021,
   title = {Multifunctional molecular spintronics device based on neutral pi-radicals predicted by first-principles study},
   author = {Min, Y. and Zhuang, G. C. and Yao, K. L.},
  
   journal = {Physics Letters, Section A: General, Atomic and Solid State Physics},
  
   publisher = {North-Holland},
   volume = {414},
  
   pages = {127633},
   year = {2021},
   keywords = {First-principles,Molecular device,Organic radical,Spin polarized transport},
  
   doi = {10.1016/j.physleta.2021.127633},
  
}
Sanchali Mitra, Om Kesharwani & Santanu Mahapatra, Ohmic-to-Schottky Conversion in Monolayer Tellurene-Metal Interface via Graphene Insertion, Journal of Physical Chemistry C, Vol. 125(23), pp. 12975--12982 (2021)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.1c02723    URL: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02723   
Abstract: Tellurene, a relatively new addition to the two-dimensional (2D) material family, has shown promising prospect in future nanoelectronics. Atomistic understanding of the electronic properties of 2D material-metal interfaces is crucial to promote optimal device performance. Monolayer tellurene exhibits an unusual Ohmic nature when interfaced with any metal surfaces, restricting its applications in vertical Schottky barrier devices. Using density functional theory (DFT), here, we describe a technique of adding a buffer layer to prevent the formation of Ohmic contact. Using six different metals (Ag, Au, Pt, Pd, Ru, and Ti), we show that the insertion of a graphene layer between tellurene and a metal surface can screen the metallization of tellurene and create Schottky barriers. The Schottky barrier heights (SBHs) can be now modulated using metal electrodes with different work functions (WFs) because the graphene layer partially depins the Fermi level. Our study provides quantum-chemical insights into the realization of vertical Schottky diodes using monolayer tellurene that could be a key component in future high-frequency nanoelectronic devices.
BibTeX:
@article{Mitra2021,
   title = {Ohmic-to-Schottky Conversion in Monolayer Tellurene-Metal Interface via Graphene Insertion},
   author = {Mitra, Sanchali and Kesharwani, Om and Mahapatra, Santanu},
  
   journal = {Journal of Physical Chemistry C},
  
   publisher = {American Chemical Society},
   volume = {125},
   number = {23},
   pages = {12975--12982},
   year = {2021},
  
  
   doi = {10.1021/acs.jpcc.1c02723},
   url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c02723},
}
Xing Mou, Jianshi Tang, Yingjie Lyu, Qingtian Zhang, Siyao Yang, Feng Xu, Wei Liu, Minghong Xu, Yu Zhou, Wen Sun, Yanan Zhong, Bin Gao, Pu Yu, He Qian & Huaqiang Wu, Analog memristive synapse based on topotactic phase transition for high-performance neuromorphic computing and neural network pruning, Science Advances, Vol. 7(29), (2021)
Abstract    BibTeX    DOI: 10.1126/sciadv.abh0648   
Abstract: Inspired by the human brain, nonvolatile memories (NVMs)-based neuromorphic computing emerges as a promising paradigm to build power-efficient computing hardware for artificial intelligence. However, existing NVMs still suffer from physically imperfect device characteristics. In this work, a topotactic phase transition random-access memory (TPT-RAM) with a unique diffusive nonvolatile dual mode based on SrCoOx is demonstrated. The reversible phase transition of SrCoOx is well controlled by oxygen ion migrations along the highly ordered oxygen vacancy channels, enabling reproducible analog switching characteristics with reduced variability. Combining density functional theory and kinetic Monte Carlo simulations, the orientation-dependent switching mechanism of TPT-RAM is investigated synergistically. Furthermore, the dual-mode TPT-RAM is used to mimic the selective stabilization of developing synapses and implement neural network pruning, reducing ∼84.2% of redundant synapses while improving the image classification accuracy to 99%. Our work points out a new direction to design bioplausible memristive synapses for neuromorphic computing.
BibTeX:
@article{Mou2021,
   title = {Analog memristive synapse based on topotactic phase transition for high-performance neuromorphic computing and neural network pruning},
   author = {Mou, Xing and Tang, Jianshi and Lyu, Yingjie and Zhang, Qingtian and Yang, Siyao and Xu, Feng and Liu, Wei and Xu, Minghong and Zhou, Yu and Sun, Wen and Zhong, Yanan and Gao, Bin and Yu, Pu and Qian, He and Wu, Huaqiang},
  
   journal = {Science Advances},
  
   publisher = {American Association for the Advancement of Science},
   volume = {7},
   number = {29},
  
   year = {2021},
  
  
   doi = {10.1126/sciadv.abh0648},
  
}
V. Nagarajan & R. Chandiramouli, Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight, Computational and Theoretical Chemistry, Vol. 1203 pp. 113347 (2021)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2021.113347   
Abstract: We determined the structural firmness of delta phosphorene nanosheet (del-PNS) and investigated the adsorption behaviour of hazardous halogenated compounds such as trichloropropane (TCP) and tetrachloroethylene (TCE) on del-PNS based on the framework of density functional theory. The stability of del-PNS is ensured with a formation energy of −3.81 eV/atom. Also, the energy gap of isolated del-PNS is observed as 0.22 eV indicating semiconductor behaviour. Particularly, three different preferential adsorption sites including bridge, hollow and top site of TCP and TCE molecules on del-PNS were studied with the influence of adsorption energy, Bader charge transfer, and average band gap changes. Further, the calculated adsorption energy of preferential adsorption sites is noticed to be in the range of −0.09 eV to −0.60 eV supporting the physisorption type of adsorption of chief halogenated compounds on del-PNS. The variation of electronic properties such as band gap variation, electron difference density, and charge transfer are noticed owing to adsorption of TCP and TCE on del-PNS. The overall outcomes suggest that the del-PNS can be practically used to detect TCP and TCE halogenated compounds.
BibTeX:
@article{Nagarajan2021a,
   title = {Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight},
   author = {Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Computational and Theoretical Chemistry},
  
   publisher = {Elsevier},
   volume = {1203},
  
   pages = {113347},
   year = {2021},
   keywords = {Band structure,Nanosheet,Phosphorene,Tetrachloroethylene,Trichloropropane},
  
   doi = {10.1016/j.comptc.2021.113347},
  
}
V. Nagarajan & R. Chandiramouli, Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet–a first-principles analysis, Molecular Physics, Vol. 119(12), (2021)
Abstract    BibTeX    DOI: 10.1080/00268976.2021.1936248    URL: https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1936248   
Abstract: The toxic molecules evolved from sewer causes a threat to humans and animals. The prominent halogenated hydrocarbons, namely chlorobenzene, and 1,4-dichlorobenzene emitted from sewer are considered as target molecules. The adsorption features of chlorobenzene and 1,4-dichlorobenzene on theta arsenene sheets (θ-AsNS) are investigated based on the first-principles study. The adsorption of target molecules on θ-AsNS exhibits physisorption. The alteration in the electronic properties due to chlorobenzene and 1,4-dichlorobenzene on θ-AsNS are noticed with regard to band structure and projected density of states (PDOS) spectrum. The calculations suggest that θ-AsNS is appropriate material to detect the presence of chlorobenzene and 1,4-dichlorobenzene molecules.
BibTeX:
@article{Nagarajan2021b,
   title = {Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet–a first-principles analysis},
   author = {Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Molecular Physics},
  
   publisher = {Taylor & Francis},
   volume = {119},
   number = {12},
  
   year = {2021},
   keywords = {1,4-dichlorobenzene,Arsenene,chlorobenzene,nanosheet,physisorption},
  
   doi = {10.1080/00268976.2021.1936248},
   url = {https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1936248},
}
V. Nagarajan & R. Chandiramouli, Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation, Molecular Physics, pp. e1966535 (2021)
Abstract    BibTeX    DOI: 10.1080/00268976.2021.1966535    URL: https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1966535 https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1966535   
Abstract: The success of graphene and other two-dimensional layered materials opens the way for potential applications. In this report, we investigated the structural stability of twisted bilayer beta phosphorene (TB-PNS) and found stable from the formation energy. Besides, TB-PNS falls in the semiconductor classification with an energy band gap of 0.663 eV. The TB-PNS is deployed as a base substrate to adsorb formaldehyde and methanol vapours. Moreover, the chemi-resistive nature of TB-PNS is observed owing to the adsorption and desorption of formaldehyde and methanol molecules. Also, the electronic properties such as band structure, density of states, and electron density difference show a significant variation due to the adsorption of formaldehyde and methanol. Hence, the results suggest that TB-PNS is a suitable sensing base substrate for formaldehyde and methanol.
BibTeX:
@article{Nagarajan2021d,
   title = {Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation},
   author = {Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Molecular Physics},
  
   publisher = {Taylor & Francis},
  
  
   pages = {e1966535},
   year = {2021},
   keywords = {Phosphorene,formaldehyde,methanol,semiconductor,structural stability},
  
   doi = {10.1080/00268976.2021.1966535},
   url = {https://www.tandfonline.com/doi/abs/10.1080/00268976.2021.1966535 https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1966535},
}
V. Nagarajan & R. Chandiramouli, Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight, Journal of Molecular Graphics and Modelling, Vol. 108 pp. 107988 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2021.107988   
Abstract: We ascertained the structural firmness of β-antimonene nanotube and studied the adsorption behaviour of sulfadimethoxine (SM) and tetracycline (TC) molecules on the base substrate using density functional theory (DFT) with B86LYP-D3 level of theory. Significantly, β-antimonene nanotube displays a semiconducting character with an energy band-gap of 0.263 eV. The three dissimilar preferential adsorption sites namely, bride-, hollow-, tube-inner site of SM and TC molecules on β-antimonene nanotube were investigated using average band gap changes, Bader charge transfer along with adsorption energy. Further, the calculated adsorption energy for preferential adsorption sites is noticed to be in the scope of −0.813 eV to −3.752 eV signifying to physisorption and chemisorption form of interaction on β-antimonene nanotube. The inclusive outcome recommends that β-antimonene nanotube can be deployed as a chemi-resistive sensor to sense and remove SM and TC molecules from the contaminated aqueous medium.
BibTeX:
@article{Nagarajan2021e,
   title = {Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight},
   author = {Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
   publisher = {Elsevier},
   volume = {108},
  
   pages = {107988},
   year = {2021},
   keywords = {Nanotube,Sulfadimethoxine,Tetracycline,β-antimonene},
  
   doi = {10.1016/j.jmgm.2021.107988},
  
}
V. Nagarajan, S. Sarvaka & R. Chandiramouli, Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research, Journal of Molecular Graphics and Modelling, Vol. 103 pp. 107827 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2020.107827   
Abstract: The electronic attributes and energetics of ε-arsenene nanosheet (ε-As) are explored with regard to the density functional theory basis. Initially, based on formation energy (−3.715 eV/atom), we ensured the structural firmness of ε-As. The ε-As is used as a base substrate to adsorb nucleobases viz., adenine (A), guanine (G), thymine (T), cytosine (C) & uracil (U). The surface adsorption of nucleobases on ε-As is analysed based on band structure, the density of states, adsorption energy, energy gap variation & charge transfer. Besides, we observed the exothermic nature of binding energy (ranging from −0.453 eV to −0.819 eV) upon nucleobase adsorption on ε-As. Also, the energy gap variation & charge transfer takes place owing to adsorption of nucleobases on the ε-As sheet. The present report reveals the adsorption of nucleobases on ε-arsenene nanosheet.
BibTeX:
@article{Nagarajan2021,
   title = {Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research},
   author = {Nagarajan, V. and Sarvaka, S. and Chandiramouli, R.},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
   publisher = {Elsevier Inc.},
   volume = {103},
  
   pages = {107827},
   year = {2021},
   keywords = {Adsorption,Arsenene,Band structure,Energy gap,Nucleobase},
  
   doi = {10.1016/j.jmgm.2020.107827},
  
}
V. Nagarajan, Sowmya Sundar & R. Chandiramouli, Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight, Computational and Theoretical Chemistry, Vol. 1205 pp. 113426 (2021)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2021.113426   
Abstract: We studied the structural stableness and electronic properties of beta arsenene nanosheet (As-NS) in the framework of density functional theory (DFT) with the GGA/B86LYP level of theory. The stable As-NS is used as a base substrate to adsorb tuberculosis (TB) biomarkers, namely hexylcyclohexane, 4-methyldodecane, oxetane, 3-(1-methylethyl), and tridecane. The proposed As-NS material shows a semiconducting nature with an energy band-gap of 0.635 eV. Besides, the calculated adsorption energy of prominent adsorption sites is noticed to be in the range of −0.198 eV to −0.516 eV, which confirms the physisorption type of adsorption of TB biomarkers on As-NS. Based on band structure, the projected density of states, and electron density difference, the changes in the electronic property of As-NS owing to TB biomarker molecules are observed. Hence, the results indicate that As-NS is a proper biosensor towards TB biomarker volatiles that can be identified from the exhaled breath of TB patients.
BibTeX:
@article{Nagarajan2021c,
   title = {Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight},
   author = {Nagarajan, V. and Sundar, Sowmya and Chandiramouli, R.},
  
   journal = {Computational and Theoretical Chemistry},
  
   publisher = {Elsevier},
   volume = {1205},
  
   pages = {113426},
   year = {2021},
  
  
   doi = {10.1016/j.comptc.2021.113426},
  
}
Feroz A. Najar, Shohaib Abass, Khalid Sultan, Mubashir A. Kharadi, Gul Faroz A. Malik & Rubiya Samad, Comparative study of optical properties of substitutionally doped La2NiMnO6 double perovskite ceramic: A potential candidate for solar cells and dielectrics, Physica B: Condensed Matter, Vol. 621 pp. 413311 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physb.2021.413311   
Abstract: With the curiosity to account for transition metal-based oxide double perovskites (A2BB΄O6) as better-performing semiconducting materials for light-driven devices and dielectrics, the study examined the optical properties of La2NiMnO6 doped substitutionally at A sites by Ca and Yb. The study is performed by making use of Density Functional Theory wherein the Local Density Approximation along with columbic corrections (LDA + U) was used to investigate the comparative effect of Ca and Yb dopants at A site of LMNO and the changes observed henceforth are vital keeping in view the effect of change of charge state at A site. The dielectric tensor suggests the isotropic behaviour of the material. In case of applied varying ac fields, the dielectric constant becomes a complex quantity and has two parts viz real and imaginary wherein the real part is associated with the degree of polarization and the imaginary part, on the other hand, is associated with the dielectric losses. The dielectric constants (both real and imaginary) were plotted against the frequency changes and the trends in absorption, refraction, dielectrics, and optical conductivities that emerge from this study have important electronic and optical implications. The dielectric relaxation which arises as a consequence of the inability of the dipoles to cope with the frequent oscillations of the perturbing field makes it possible for the material to be used in memory elements. Furthermore, the simpler and cost-efficient method of preparation (Solid State Reaction) with the high value of dielectric constant and optical conductivities in the visible spectral range favors the use of these materials in the case of energy storage devices and other optoelectronic devices like solar cells and can replace the toxic lead halide perovskite cells.
BibTeX:
@article{Najar2021,
   title = {Comparative study of optical properties of substitutionally doped La2NiMnO6 double perovskite ceramic: A potential candidate for solar cells and dielectrics},
   author = {Najar, Feroz A. and Abass, Shohaib and Sultan, Khalid and Kharadi, Mubashir A. and Malik, Gul Faroz A. and Samad, Rubiya},
  
   journal = {Physica B: Condensed Matter},
  
   publisher = {North-Holland},
   volume = {621},
  
   pages = {413311},
   year = {2021},
   keywords = {Dielectric,Ferromagnetism,Hubbard parameter,Magneto-resistance,Optical conductivity,Perovskite},
  
   doi = {10.1016/j.physb.2021.413311},
  
}
Nelson Nenuwe & Ezekiel O. Agbalagba, High-pressure Effect of Elastic and Mechanical Properties of Hexagonal Gallium Nitride, VNU Journal of Science: Mathematics - Physics, Vol. 37(2), pp. 49--58 (2021)
Abstract    BibTeX    DOI: 10.25073/2588-1124/vnumap.4555    URL: https://js.vnu.edu.vn/MaP/article/view/4555   
Abstract: This study examines an effect of pressure up to 50 GPa on the elastic and mechanical properties of wurtzite gallium nitride (w-GaN) by using classical potential within the Atomistic Tool Kit (ATK)-force field. The obtained results show that the elastic constants and other related parameters, such as Young's modulus, shear modulus, bulk modulus, Poisson's ratio, Pugh's ratio, Zener anisotropy factor and Kleinman parameter increase monotonically with increase of pressure up to 32 GPa. Beyond this pressure, we observed a non-linear behavior with increase in pressure. This might be attributed to the phase transition in GaN in the pressure range of 33.4 - 44.6 GPa. The results obtained for zero pressure are consistent with both experimental data and the theoretical data shown in references.
BibTeX:
@article{Nenuwe2021,
   title = {High-pressure Effect of Elastic and Mechanical Properties of Hexagonal Gallium Nitride},
   author = {Nenuwe, Nelson and Agbalagba, Ezekiel O},
  
   journal = {VNU Journal of Science: Mathematics - Physics},
  
   publisher = {Vietnam National University Journal of Science},
   volume = {37},
   number = {2},
   pages = {49--58},
   year = {2021},
   keywords = {Elastic constants,high-pressure,mechanical properties,wurtzite gallium nitride},
  
   doi = {10.25073/2588-1124/vnumap.4555},
   url = {https://js.vnu.edu.vn/MaP/article/view/4555},
}
Indra Kumar Nepal, Chenga Tshering Bhutia, Abinash Thapa, Bibek Chettri, Sanat Kumar Das & Bikash Sharma, Analysis of electrical properties of unpolarized/polarized CNT-BNNT-CNT for varying lengths of BNNT, pp. 652--654 (2021)
Abstract    BibTeX    DOI: 10.1109/devic50843.2021.9455925   
Abstract: The study of the electronic and electrical properties of three different samples of CNT-BNNT-CNT was calculated using Density Functional Theory (DFT). The bandgap increases as the length of Boron Nitride Nanotube (BNNT) increases for both polarized and unpolarized samples which depicts the bandgap tunability of CNT-BNNT-CNT based heterostructure nanotube. The bandgap tunability finds application in nanophotonics, nanoelectronics, and Field Effect Transistor (FETs). From the Density of States (DOS) plot, the highest peak was observed in the conduction band for both the polarized and unpolarized CNT-BNNT-CNT samples. In the unpolarized sample, the highest peak was obtained for sample2 at energy 5eV with peak of 90000(eV)-1. For spin-polarized, the highest peak was obtained for sample3 at energy 2/-2eV with peak of 7000/-7000(eV)-1. Higher the availability of peak in DOS plots better is its application of spintronic memory devices. BNNT has its application in sensor membranes, memory devices and separation membrane for separating cations and anions. The research on BNNT is still in its early stages. Hence, it is highly promising for work study and future applications.
BibTeX:
@inproceedings{Nepal2021,
   title = {Analysis of electrical properties of unpolarized/polarized CNT-BNNT-CNT for varying lengths of BNNT},
   author = {Nepal, Indra Kumar and Bhutia, Chenga Tshering and Thapa, Abinash and Chettri, Bibek and Das, Sanat Kumar and Sharma, Bikash},
  
  
  
   publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
  
  
   pages = {652--654},
   year = {2021},
  
  
   doi = {10.1109/devic50843.2021.9455925},
  
}
Le-Le Niu, Huan-Yan Fu, Yu-Qing Suo, Ran Liu, Feng Sun, Shuang-Shuang Wang, Guang-Ping Zhang, Chuan-Kui Wang & Zong-Liang Li, Doping-induced large spin-filter behavior and rectification behavior in zigzag graphene nano-ribbon junction, Physica E: Low-dimensional Systems and Nanostructures, Vol. 128 pp. 114542 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2020.114542    URL: https://linkinghub.elsevier.com/retrieve/pii/S1386947720316106   
Abstract: Due to the edge states of zigzag graphene nanoribbon (ZGNR), heterojunctions of p- and n-type doped ZGNRs with either high rectification ratios or high spin-filter efficiencies are constructed. Four ZGNR-based heterojunctions are designed theoretically by replacing the edge carbon atoms of two ZGNR electrodes with boron atoms and nitrogen atoms, respectively. The electron-transport properties and the spin-transport properties are studied by applying non-equilibrium Green's function method combined with first principles calculations. The numerical results show that, such heterojunctions show 100% spin-filter efficiencies in the lower negative bias regime. This excellent spin-filter behavior originates from the localized spin-up sub-bands that lie on the Fermi level of boron-doped electrode and lead to a destructive interference of electrons in the scattering region, thereby preventing the spin-up electrons from entering the electrode and leading to a near-zero spin-up current in lower bias regime. When the dopant boron and nitrogen atoms are hydrogenated, the 100% spin-filter efficiency disappears, but the rectification ratio up to 106 is obtained. This amazing rectification ratio results from the vanishing overlap of conduction bands of the two electrodes for both spin-up and spin-down sub-bands when the absolute value of the negative bias is greater than 0.4 V.
BibTeX:
@article{Niu2021,
   title = {Doping-induced large spin-filter behavior and rectification behavior in zigzag graphene nano-ribbon junction},
   author = {Niu, Le-Le and Fu, Huan-Yan and Suo, Yu-Qing and Liu, Ran and Sun, Feng and Wang, Shuang-Shuang and Zhang, Guang-Ping and Wang, Chuan-Kui and Li, Zong-Liang},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
   publisher = {Elsevier B.V.},
   volume = {128},
  
   pages = {114542},
   year = {2021},
   keywords = {Boron/nitrogen doping,ZGNR-based heterojunction,ZGNR-based rectifier,ZGNR-based spin filter,Zigzag graphene nanoribbon},
  
   doi = {10.1016/j.physe.2020.114542},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S1386947720316106},
}
Penchalaiah Palla, Hasan Raza Ansari, Gargi Raina & Weiping Wu, Improved logic performance with semiconducting graphene nano mesh double gate field effect transistor, Vol. 18(5-8), pp. 751--762 (2021)
Abstract    BibTeX    DOI: 10.1504/IJNT.2021.116187   
Abstract: Realisation of field-effect transistors in graphene with an energy gap remains one of the major difficulties for graphene based electronics. One of the solutions to engineer bandgap in graphene is to convert graphene into a graphene nanomesh (GNM).We simulated double gate field-effect transistor with GNM as a channel material underneath an alumina passivation top gate stack, which directly contacts the GNM channel without an inserted buffer layer. With the presence of energy bandgaps, the electronic and transport properties of DG-GNMFET are notably improved, as demonstrated by reduced off-state leakage current, enhanced saturation current, and subthreshold slope. The GNM electrical parameters were extracted by using semi-empirical methods using atomistic tools and the device electrical performance was analysed using the drift-diffusion mode space model. With further advances in bandgap engineering, the GNM based devices may find applications in digital circuits.
BibTeX:
@inproceedings{Palla2021,
   title = {Improved logic performance with semiconducting graphene nano mesh double gate field effect transistor},
   author = {Palla, Penchalaiah and Ansari, Hasan Raza and Raina, Gargi and Wu, Weiping},
   booktitle = {International Journal of Nanotechnology},
  
  
   publisher = {Inderscience Publishers},
   volume = {18},
   number = {5-8},
   pages = {751--762},
   year = {2021},
   keywords = {Band gap engineering,Device simulation,Double gate FET,Drift-diffusion mode space,GNM atomistic simulation,GNM digital electronics,Graphene field-effect transistor,Graphene nanomesh,Semiconducting graphene},
  
   doi = {10.1504/IJNT.2021.116187},
  
}
Nidhi Pandey, Debasattam Pal, Dipankar Saha & Swaroop Ganguly, Vibration-based biomimetic odor classification, Scientific Reports, Vol. 11(1), pp. 1--8 (2021)
Abstract    BibTeX    DOI: 10.1038/s41598-021-90592-x    URL: https://www.nature.com/articles/s41598-021-90592-x   
Abstract: Olfaction is not as well-understood as vision or audition, nor technologically addressed. Here, Chemical Graph Theory is shown to connect the vibrational spectrum of an odorant molecule, invoked in the Vibration Theory of Olfaction, to its structure, which is germane to the orthodox Shape Theory. Atomistic simulations yield the Eigen-VAlue (EVA) vibrational pseudo-spectra for 20 odorant molecules grouped into 6 different ‘perceptual' classes by odour. The EVA is decomposed into peaks corresponding to different types of vibrational modes. A novel secondary pseudo-spectrum, informed by this physical insight—the Peak-Decomposed EVA (PD-EVA)—has been proposed here. Unsupervised Machine Learning (spectral clustering), applied to the PD-EVA, clusters the odours into different ‘physical' (vibrational) classes that match the ‘perceptual', and also reveal inherent perceptual subclasses. This establishes a physical basis for vibration-based odour classification, harmonizes the Shape and Vibration theories, and points to vibration-based sensing as a promising path towards a biomimetic electronic nose.
BibTeX:
@article{Pandey2021,
   title = {Vibration-based biomimetic odor classification},
   author = {Pandey, Nidhi and Pal, Debasattam and Saha, Dipankar and Ganguly, Swaroop},
  
   journal = {Scientific Reports},
  
   publisher = {Nature Publishing Group},
   volume = {11},
   number = {1},
   pages = {1--8},
   year = {2021},
   keywords = {Chemistry,Engineering,Physics},
  
   doi = {10.1038/s41598-021-90592-x},
   url = {https://www.nature.com/articles/s41598-021-90592-x},
}
Kamyar Parto, Shaimaa I. Azzam, Kaustav Banerjee & Galan Moody, Defect and strain engineering of monolayer WSe2 enables site-controlled single-photon emission up to 150 K, Nature Communications, Vol. 12(1), pp. 1--8 (2021)
Abstract    BibTeX    DOI: 10.1038/s41467-021-23709-5    URL: https://www.nature.com/articles/s41467-021-23709-5   
Abstract: In recent years, quantum-dot-like single-photon emitters in atomically thin van der Waals materials have become a promising platform for future on-chip scalable quantum light sources with unique advantages over existing technologies, notably the potential for site-specific engineering. However, the required cryogenic temperatures for the functionality of these sources has been an inhibitor of their full potential. Existing methods to create emitters in 2D materials face fundamental challenges in extending the working temperature while maintaining the emitter's fabrication yield and purity. In this work, we demonstrate a method of creating site-controlled single-photon emitters in atomically thin WSe2 with high yield utilizing independent and simultaneous strain engineering via nanoscale stressors and defect engineering via electron-beam irradiation. Many of the emitters exhibit biexciton cascaded emission, single-photon purities above 95%, and working temperatures up to 150 K. This methodology, coupled with possible plasmonic or optical micro-cavity integration, furthers the realization of scalable, room-temperature, and high-quality 2D single- and entangled-photon sources.
BibTeX:
@article{Parto2021,
   title = {Defect and strain engineering of monolayer WSe2 enables site-controlled single-photon emission up to 150 K},
   author = {Parto, Kamyar and Azzam, Shaimaa I. and Banerjee, Kaustav and Moody, Galan},
  
   journal = {Nature Communications},
  
   publisher = {Nature Publishing Group},
   volume = {12},
   number = {1},
   pages = {1--8},
   year = {2021},
   keywords = {Quantum optics,Single photons and quantum effects,Two,dimensional materials},
  
   doi = {10.1038/s41467-021-23709-5},
   url = {https://www.nature.com/articles/s41467-021-23709-5},
}
Kamyar Parto, Arnab Pal, Tanmay Chavan, Kunjesh Agashiwala, Chao Hui Yeh, Wei Cao & Kaustav Banerjee, One-Dimensional Edge Contacts to Two-Dimensional Transition-Metal Dichalcogenides: Uncovering the Role of Schottky-Barrier Anisotropy in Charge Transport across Mo S2 /Metal Interfaces, Physical Review Applied, Vol. 15(6), pp. 064068 (2021)
Abstract    BibTeX    DOI: 10.1103/PhysRevApplied.15.064068    URL: https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.15.064068   
Abstract: This paper is a contribution to the joint Physical Review Applied and Physical Review Materials collection titled Two-Dimensional Materials and Devices. One-dimensional (1D) edge contacts to two-dimensional (2D) transition-metal dichalcogenides (TMDs), which offer unique features in the design of electronic devices, have recently gained attention. However, the physics of the Schottky barrier of the edge contacts and how exactly it differs from conventional top contacts is not well known. This paper presents a comprehensive ab initio density-functional-theory nonequilibrium green's function study of the electrical properties of edge contacts to 2D MoS2. It is observed that, due to the intrinsic terminated edge states, 1D edge contacts to MoS2 are pinned more strongly to a charge-neutrality level that lies closer to the valence band and yields p-type characteristics, which are in contrast to top contacts. This Schottky-barrier anisotropy allows edge contacts in MoS2 to outperform top contacts in p-type conduction, despite their atomically thin one-dimensional interfaces. Furthermore, the lower limits of contact resistance achievable by edge contacts to MoS2 are estimated. The role of doping, different edge terminations, and Schottky-barrier inhomogeneity in imperfect edge or hybrid contacts are analyzed to assess and provide design guidelines and conditions under which we can utilize edge contacts for various applications including complimentary field-effect transistor (FET) operation.
BibTeX:
@article{Parto2021a,
   title = {One-Dimensional Edge Contacts to Two-Dimensional Transition-Metal Dichalcogenides: Uncovering the Role of Schottky-Barrier Anisotropy in Charge Transport across Mo S2 /Metal Interfaces},
   author = {Parto, Kamyar and Pal, Arnab and Chavan, Tanmay and Agashiwala, Kunjesh and Yeh, Chao Hui and Cao, Wei and Banerjee, Kaustav},
  
   journal = {Physical Review Applied},
  
   publisher = {American Physical Society},
   volume = {15},
   number = {6},
   pages = {064068},
   year = {2021},
  
  
   doi = {10.1103/PhysRevApplied.15.064068},
   url = {https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.15.064068},
}
M. Shunaid Parvaiz, Khurshed A. Shah, H. Alrobei, G.N. Dar, Farooq A. Khanday, S. Muzaffar Ali Andrabi & Rabia Hamid, Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study, Computational and Theoretical Chemistry, Vol. 1204 pp. 113402 (2021)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2021.113402   
Abstract: In this study, we have investigated a single-walled carbon nanotube (SWCNT) based device to detect the essential amino acids, Glutamine and Tryptophan, by analyzing changes in various properties of the device. The models were simulated using density functional theory in combination with non-equilibrium Green's function formalism. Furthermore, interaction energy plots are obtained and a molecular dynamics study is done to investigate the interactions of the molecules with the SWCNT surface. The results show significant changes in the current and conductance due to the alteration in the geometry and aromaticity of the SWCNT system. The results also show suppressed density of states (DOS), leading to an increase in the electron density. Molecular dynamics study shows that the energy of the system remains conserved up to some small fluctuations, maintaining the stability of the system during the interaction. Thus, amino acid detection is reported using CNTs indicating reliable applications in medical diagnosis.
BibTeX:
@article{Parvaiz2021,
   title = {Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study},
   author = {Parvaiz, M. Shunaid and Shah, Khurshed A. and Alrobei, H. and Dar, G. N. and Khanday, Farooq A. and Muzaffar Ali Andrabi, S. and Hamid, Rabia},
  
   journal = {Computational and Theoretical Chemistry},
  
   publisher = {Elsevier},
   volume = {1204},
  
   pages = {113402},
   year = {2021},
   keywords = {Biosensor,Carbon nanotube,DOS,Density functional theory,I-V characteristics,Molecular dynamics},
  
   doi = {10.1016/j.comptc.2021.113402},
  
}
Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava & Anurag Srivastava, Copolymerization of aniline and 9 vinyl carbazole: A DFT study, Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.05.546    URL: https://linkinghub.elsevier.com/retrieve/pii/S2214785321041730   
Abstract: Owing to the large surface area, high thermal stability and good conductivity, few polymers have emerged as potential candidate for the trace level detection of anticancer drugs. The present work explores the electronic properties and stability of aniline, 9 vinyl carbazole, and their copolymer (Ani-NVK), studied employing density functional theory (DFT) based approach. Analysis of stability and electronic characteristics of aniline-9 vinyl carbazole copolymer in comparison to the monomers show reduced HOMO-LUMO gap, variation in density of state (DOS) and decrease in total energy. It is observed that copolymerization enhances the designing capability of electrochemical polymeric sensor for detection, quantification, validation and determination of anti-cancer drugs in comparison to the sensors based on Aniline and 9 vinyl carbazole.
BibTeX:
@article{PratapKhare2021,
   title = {Copolymerization of aniline and 9 vinyl carbazole: A DFT study},
   author = {Pratap Khare, Kirtesh and Kathal, Rachana and Shukla, Neelima and Srivastava, Reena and Srivastava, Anurag},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.05.546},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2214785321041730},
}
Jiansheng Qi, Yuanyuan Miao, Yangjun Cui, Shuai Qiu, Jinming Zhao, Guangping Zhang, Junfeng Ren, Chuankui Wang & Guichao Hu, Length-induced large magnetoresistance in polyacene molecular spin valves, Results in Physics, Vol. 27 pp. 104510 (2021)
Abstract    BibTeX    DOI: 10.1016/j.rinp.2021.104510   
Abstract: With the help of first-principles method, an unusual length effect in polyacene molecular spin valves is revealed. It is found that beyond a critical length, the magnitude of tunneling magnetoresistance is significantly enhanced from 10% to 2500%. Theoretical analysis demonstrates that such significant increase of magnetoresistance is related to the nonmagnetic-antiferromagnetic phase transition of polyacene molecules, which is determined by the relative magnetization orientation of the ferromagnetic electrodes. The molecular gap shows distinct length dependence with the change of molecular magnetic state, which keeps decreasing with length in the nonmagnetic state while a fine gap is obtained in the antiferromagnetic state. This work indicates a valid way to obtain considerable tunneling magnetoresistance in long molecular spin valves.
BibTeX:
@article{Qi2021,
   title = {Length-induced large magnetoresistance in polyacene molecular spin valves},
   author = {Qi, Jiansheng and Miao, Yuanyuan and Cui, Yangjun and Qiu, Shuai and Zhao, Jinming and Zhang, Guangping and Ren, Junfeng and Wang, Chuankui and Hu, Guichao},
  
   journal = {Results in Physics},
  
   publisher = {Elsevier},
   volume = {27},
  
   pages = {104510},
   year = {2021},
   keywords = {Molecular spin valves,Polyacene,Tunneling magnetoresistance},
  
   doi = {10.1016/j.rinp.2021.104510},
  
}
Minzheng Qiu, Shizhuo Ye, Wei Wang, Jin He, Sheng Chang, Hao Wang & Qijun Huang, Effects of the interfacial states on the spin-dependent tunneling of Mn 3 Al-based magnetic tunnel junction, Journal of Physics D: Applied Physics, Vol. 54(11), pp. 115002 (2021)
Abstract    BibTeX    DOI: 10.1088/1361-6463/abcf72    URL: https://iopscience.iop.org/article/10.1088/1361-6463/abcf72 https://iopscience.iop.org/article/10.1088/1361-6463/abcf72/meta   
Abstract: The study of antiferromagnets (AFMs) has become one of the hotspots of spintronics because of their strong environmental adaptability; however, their magnetic ordering structure limits their practical application. The compensated ferrimagnet Mn3Al has the characteristics of an AFM and the magnetic moment can be controlled by a magnetic field. The successful synthesis of Mn3Al, which possesses a high Curie temperature (605 K), may lead to new applications in spintronics devices. In this work, the electronic structure of free Mn3Al (001) surfaces and the interface effects of the Mn3Al electrode and the GaAs tunnel barrier in the magnetic tunnel junction (MTJ) are investigated with the non-equilibrium Green's function method. Although redistribution of the partial density of states between the surface and bulk is observed for the two different types of Mn3Al surfaces, the half-metallicity is retained for both the surface structures. Due to the half-metallicity of the surfaces, the tunneling magnetoresistance (TMR) of the MTJ reaches up to 107%. Moreover, the TMR dependence on the GaAs barrier thickness as well as the interface is studied. Through the visual display of the interface states, we find that the interface states can promote electron tunneling in the antiparallel configuration. The high TMR can be maintained at a small barrier width owing to the weak interface states. The results are explained with the transmission coefficient in reciprocal space. This work provides some physical insight for the design and implementation of Mn3Al-based MTJs.
BibTeX:
@article{Qiu2021,
   title = {Effects of the interfacial states on the spin-dependent tunneling of Mn 3 Al-based magnetic tunnel junction},
   author = {Qiu, Minzheng and Ye, Shizhuo and Wang, Wei and He, Jin and Chang, Sheng and Wang, Hao and Huang, Qijun},
  
   journal = {Journal of Physics D: Applied Physics},
  
   publisher = {IOP Publishing},
   volume = {54},
   number = {11},
   pages = {115002},
   year = {2021},
  
  
   doi = {10.1088/1361-6463/abcf72},
   url = {https://iopscience.iop.org/article/10.1088/1361-6463/abcf72 https://iopscience.iop.org/article/10.1088/1361-6463/abcf72/meta},
}
S. Ragul, Soumya Dutta & Debdutta Ray, Defect Mediated Small Molecular Doping of Graphene, Advanced Optical Materials, Vol. 9(14), pp. 2002046 (2021)
Abstract    BibTeX    DOI: 10.1002/adom.202002046    URL: https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202002046 https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202002046 https://onlinelibrary.wiley.com/doi/10.1002/adom.202002046   
Abstract: It is shown that the improved electrical properties of graphene on organic small-molecule-based surface doping is dominated by the doping effect of these materials at the defect sites on graphene. It is hypothesized that this may be due to the healing effect of semi-bulk substitution-like doping at the defect sites. In this study, defects are intentionally created with varying densities on graphene by exposing it to trifluoro methane (CHF3) plasma for different time periods. The films are then doped by solution spin coating of bis(trifluoromethane)sulfonamide (TFSA). The measured change in electrical conductivity is proportional to the defect density of the graphene, implying a healing effect of these organic small molecular dopants. First principles calculations are performed to capture this mechanism, and the results conform with the experimental observations. The introduction of defects leads to a modulation of the workfunction while adversely affecting the charge carrier transport properties. It is shown that subsequent TFSA doping aids in healing the defective sites thereby improving conduction while maintaining the changed workfunction. The two processes act in tandem for the enhanced electrical properties of graphene.
BibTeX:
@article{Ragul2021,
   title = {Defect Mediated Small Molecular Doping of Graphene},
   author = {Ragul, S. and Dutta, Soumya and Ray, Debdutta},
  
   journal = {Advanced Optical Materials},
  
   publisher = {John Wiley & Sons, Ltd},
   volume = {9},
   number = {14},
   pages = {2002046},
   year = {2021},
   keywords = {DFT calculations,defects,doping,fluorination,graphene,small-molecule dopants},
  
   doi = {10.1002/adom.202002046},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202002046 https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202002046 https://onlinelibrary.wiley.com/doi/10.1002/adom.202002046},
}
Mavlanjan Rahman & Jiuyang He, First-Principle Calculation of Spin Current in Arsenic Nitride Nanoribbons, Journal of Superconductivity and Novel Magnetism, Vol. 34(8), pp. 2167--2170 (2021)
Abstract    BibTeX    DOI: 10.1007/s10948-021-05919-6    URL: https://link.springer.com/article/10.1007/s10948-021-05919-6   
Abstract: In this paper, first-principle calculation methods based on density functional theory are used to study the electronic structure of arsenic nitride nanoribbons (AsNNR), arsenic nitride nanoribbons passivated by hydrogen at the edges (HAsNNR), and arsenic nitride nanoribbons oxidized at the edges (OAsNNR). The results show that the spin-polarized nanoribbons are energy favorable than the non-spin-polarized nanoribbons. The zigzag type OAsNNR exhibits ferromagnetic (FM) half-metallic state. The non-equilibrium Green's function is used to study spin-polarized current of OAsNNR, and the full spin-polarized current is obtained by calculation.
BibTeX:
@article{Rahman2021,
   title = {First-Principle Calculation of Spin Current in Arsenic Nitride Nanoribbons},
   author = {Rahman, Mavlanjan and He, Jiuyang},
  
   journal = {Journal of Superconductivity and Novel Magnetism},
  
   publisher = {Springer},
   volume = {34},
   number = {8},
   pages = {2167--2170},
   year = {2021},
   keywords = {Characterization and Evaluation of Materials,Condensed Matter Physics,Magnetic Materials,Magnetism,Strongly Correlated Systems,Superconductivity},
  
   doi = {10.1007/s10948-021-05919-6},
   url = {https://link.springer.com/article/10.1007/s10948-021-05919-6},
}
Ehab Salih & Ahmad I. Ayesh, First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 131 pp. 114736 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2021.114736   
Abstract: Exposure to nitrogen oxides (NOx) has been reported to seriously affect the respiratory systems. More precisely, breathing NOx may lead to the appearance of asthma symptoms, and may also result in the infection with asthma over long intervals. This study is devoted to finding novel systems to detect nitric oxide (NO) and nitrogen dioxide (NO2) with improved sensitivity. Consequently, gold (Au) and silver (Ag) codoped molybdenum disulfide (MoS2) (Au–Ag–MoS2) is proposed as NO and NO2 gas sensor based on density functional theory (DFT) calculations. The variations of the electronic properties as well as the adsorption parameters of the new proposed sensor upon the adsorption of NO and NO2 gases are compared with pristine, Au-doped, and Ag-doped MoS2. The results reflect a remarkable change in the band gap of the developed systems upon the adsorption of NO and NO2 gases. Meanwhile, the adsorption parameters demonstrate that the Au doped MoS2 system is selective to NO, while the codoped MoS2 system is selective to NO2. Specifically, the Au-doped MoS2 exhibits its maximum adsorption energy (Eads) towards NO of −0.721 eV. Moreover, the highest adsorption energy and charge transfer (ΔQ) are found to be −2.603 eV and 0.448 e, respectively, for the case of NO2/Au–Ag-codoped MoS2. Hence, our investigation suggests that Au–Ag-codoped MoS2 can be utilized as a gas sensor for the detection of NO2 gas.
BibTeX:
@article{Salih2021a,
   title = {First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases},
   author = {Salih, Ehab and Ayesh, Ahmad I.},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {North-Holland},
   volume = {131},
  
   pages = {114736},
   year = {2021},
   keywords = {Codoping,DFT,Gas adsorption,Gas sensor,MoS2},
  
   doi = {10.1016/j.physe.2021.114736},
  
}
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},
  
}
Alfonso Sanchez-Soares, Conor O'Donnell & James C. Greer, Epitaxial stabilisation of Ge1-xSnxalloys, Journal of Physics D: Applied Physics, Vol. 54(32), (2021)
Abstract    BibTeX    DOI: 10.1088/1361-6463/ac0218   
Abstract: The thermodynamic stability of germanium tin Ge1-xSnx alloys is investigated across the composition range 0 ≤ x ≤ 1 by applying density functional theory together with the cluster expansion formalism (CE). It is known that GeSn alloys are immiscible and that non-equilibrium growth techniques are required to produce metastable films and nanostructures. Insight into the driving forces behind component segregation is gained by investigating the equilibrium thermodynamics of GeSn systems. The alloy free energy of mixing is computed by combining enthalpies from the CE with entropy terms for configurational and vibrational degrees of freedom. Volume deformations due to the large mismatch in ionic radii are readily found to be the key driving force for immiscibility at all temperatures of relevance. This leads to a study of epitaxial stabilisation by employing latticed matched substrates to favour growth of alloys with fractional compositions of x = 0, approximately x = 0.5 and x = 1. The reduction in the free energy of mixing due to epitaxial strain in thin films is quantified for each substrate leading to indicators for growth of kinetically stable films.
BibTeX:
@article{Sanchez-Soares2021,
   title = {Epitaxial stabilisation of Ge1-xSnxalloys},
   author = {Sanchez-Soares, Alfonso and O'Donnell, Conor and Greer, James C.},
  
   journal = {Journal of Physics D: Applied Physics},
  
   publisher = {IOP Publishing Ltd},
   volume = {54},
   number = {32},
  
   year = {2021},
   keywords = {cluster theory expansion,epitaxial stabilization,germanium tin,nanoelectronics,phase diagram,photonics},
  
   doi = {10.1088/1361-6463/ac0218},
  
}
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},
  
}
Pengpeng Sang, Qianwen Wang, Wei Wei, Fei Wang, Yuan Li & Jiezhi Chen, Semiconducting Silicene: A Two-Dimensional Silicon Allotrope with Hybrid Honeycomb-Kagome Lattice, ACS Materials Letters, Vol. 3(8), pp. 1181--1188 (2021)
Abstract    BibTeX    DOI: 10.1021/acsmaterialslett.1c00259    URL: https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.1c00259   
Abstract: Silicene is recognized as a promising candidate of two-dimensional (2D) materials replacing bulk silicon in the post-CMOS era, because of its compatibility with silicon-based technologies. However, the Dirac-cone band structure, because of the honeycomb lattice, prevents pristine silicene from being applied as a semiconductor in electronic devices. Here, we propose a 2D-silicon semiconductor by introducing kagome topology into the honeycomb lattice, i.e., a hybrid honeycomb-kagome (hhk) structure that is referenced as hhk-silicene. Our first-principles calculations demonstrate the high geometric stability and excellent semiconducting properties of the hhk-silicene, which opens up an electronic bandgap comparable to that of the bulk silicon and bears an electron mobility as high as that of the honeycomb silicene. By designing a field-effect transistor based on the hhk-silicene, giant negative differential resistance and switching performance fulfilling the requirements of ITRS (International Technology Roadmap for Semiconductors) are predicted. This work opens up the possibility of rational design of 2D-silicon semiconductors by focusing on the topological lattice structures.
BibTeX:
@article{Sang2021a,
   title = {Semiconducting Silicene: A Two-Dimensional Silicon Allotrope with Hybrid Honeycomb-Kagome Lattice},
   author = {Sang, Pengpeng and Wang, Qianwen and Wei, Wei and Wang, Fei and Li, Yuan and Chen, Jiezhi},
  
   journal = {ACS Materials Letters},
  
   publisher = {American Chemical Society},
   volume = {3},
   number = {8},
   pages = {1181--1188},
   year = {2021},
  
  
   doi = {10.1021/acsmaterialslett.1c00259},
   url = {https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.1c00259},
}
S. Saravanan, V. Nagarajan & R. Chandiramouli, Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight, Journal of Molecular Graphics and Modelling, Vol. 107 pp. 107971 (2021)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2021.107971   
Abstract: We ascertained the structural stability of zipper phosphorene nanosheet (zP-NS) and studied the adsorption behaviour of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) on zP-NS based on first-principles calculation. Considerably, zP-NS reveal a semiconducting character with band gap of 1.35 eV. Especially, four distinct favourable adsorption positions including bridge-, hollow-, top- and valley-site of FD and AD vapours on zP-NS were investigated. Furthermore, the calculated binding-energy of prominent adsorption sites are observed to be in the scope of −0.143 eV to −0.411 eV advocating physisorption nature of the interaction of chief aldehydes on zP-NS. The overall outcomes recommend that zP-NS can be persuasively utilised as a chemical sensor for monitoring FD and AD molecules in indoor air environment.
BibTeX:
@article{Saravanan2021,
   title = {Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde – A first-principles insight},
   author = {Saravanan, S. and Nagarajan, V. and Chandiramouli, R.},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
   publisher = {Elsevier},
   volume = {107},
  
   pages = {107971},
   year = {2021},
   keywords = {Acetaldehyde,Formaldehyde,Nanosheet,Phosphorene},
  
   doi = {10.1016/j.jmgm.2021.107971},
  
}
Akash Shah, Anthony P. Nicholson, Thomas A.M. Fiducia, Ali Abbas, Ramesh Pandey, Junliang Liu, Chris Grovenor, John M. Walls, Walajabad S. Sampath & Amit H. Munshi, Understanding the copassivation effect of Cl and Se for CdTe grain boundaries, ACS Applied Materials and Interfaces, Vol. 13(29), pp. 35086--35096 (2021)
Abstract    BibTeX    DOI: 10.1021/acsami.1c06587    URL: https://pubs.acs.org/doi/full/10.1021/acsami.1c06587   
Abstract: Chlorine passivation treatment of cadmium telluride (CdTe) solar cells improves device performance by assisting electron-hole carrier separation at CdTe grain boundaries. Further improvement in device efficiency is observed after alloying the CdTe absorber layer with selenium. High-resolution secondary ion mass spectroscopy (NanoSIMS) imaging has been used to determine the distribution of selenium and chlorine at the CdTe grain boundaries in a selenium-graded CdTe device. Atomistic modeling based on density functional theory (DFT-1/2) further reveals that the presence of selenium and chlorine at an exemplar (110)/(100) CdTe grain boundary passivates critical acceptor defects and leads to n-type inversion at the grain boundary. The defect state analysis provides an explanation for the band-bending effects observed in the energy band alignment results, thereby elucidating mechanisms for high efficiencies observed in Se-alloyed and Cl-passivated CdTe solar cells.
BibTeX:
@article{Shah2021a,
   title = {Understanding the copassivation effect of Cl and Se for CdTe grain boundaries},
   author = {Shah, Akash and Nicholson, Anthony P. and Fiducia, Thomas A.M. and Abbas, Ali and Pandey, Ramesh and Liu, Junliang and Grovenor, Chris and Walls, John M. and Sampath, Walajabad S. and Munshi, Amit H.},
  
   journal = {ACS Applied Materials and Interfaces},
  
   publisher = {American Chemical Society},
   volume = {13},
   number = {29},
   pages = {35086--35096},
   year = {2021},
   keywords = {Atomistic modeling,CdTe solar cells,Defect passivation,Density functional theory,Electronic structure,Energy band alignment,Grain boundaries},
  
   doi = {10.1021/acsami.1c06587},
   url = {https://pubs.acs.org/doi/full/10.1021/acsami.1c06587},
}
Akash Shah, Ramesh Pandey, Anthony P. Nicholson, Tushar Shimpi, Walajabad S. Sampath & Amit H. Munshi, First principles guided device fabrication of arsenic doped CdTe photovoltaics, pp. 1527--1529 (2021)
Abstract    BibTeX    DOI: 10.1109/pvsc43889.2021.9518988    URL: https://ieeexplore.ieee.org/document/9518988/   
Abstract: The doping effect of arsenic (As) concentration in the CdTe absorber has been studied by using the first principles method. Atomistic modeling based on density functional theory (DFT-1/2) and green's function (GF) was utilized to simulate a first order approximated model of As doped CdTe surface. The band alignment results calculated using DFT-1/2 revealed that higher concentration of As doping at CdTe surface is required to obtain favorable band bending for hole charge carrier transport. Based on the results obtained from DFT models, CdTe solar cells were fabricated with two different As dopant concentrations. The experimental finding corroborates the theoretical result and provides a future pathway of using DFT simulations as a precursor in guiding the CdTe device fabrication experiments.
BibTeX:
@inproceedings{Shah2021,
   title = {First principles guided device fabrication of arsenic doped CdTe photovoltaics},
   author = {Shah, Akash and Pandey, Ramesh and Nicholson, Anthony P. and Shimpi, Tushar and Sampath, Walajabad S. and Munshi, Amit H.},
   booktitle = {2021 IEEE 48th Photovoltaic Specialists Conference (PVSC)},
  
  
   publisher = {IEEE},
  
  
   pages = {1527--1529},
   year = {2021},
  
  
   doi = {10.1109/pvsc43889.2021.9518988},
   url = {https://ieeexplore.ieee.org/document/9518988/},
}
Bikash Sharma, Abinash Thapa & Arghyadeep Sarkar, Ab-initio study of LD-HfO2, Al2O3, La2O3 and h-BN for application as dielectrics in MTJ memory device, Superlattices and Microstructures, Vol. 150 pp. 106753 (2021)
Abstract    BibTeX    DOI: 10.1016/j.spmi.2020.106753    URL: https://linkinghub.elsevier.com/retrieve/pii/S0749603620313021   
Abstract: Low-dimensional (LD) forms of HfO2, Al2O3, La2O3 and h-BN have been used as dielectric layer in the proposed MTJ memory device. Subsequently, DFT and NEGF model based atomistic computation were performed for the device using Quantum ESPRESSO. Self-consistent Field (SCF), Density of State (DOS) and Bandstructure calculations were carried out. The SCF converged uniquely for all LD materials used. Lowest energy was obtained for multilayer LD-La2O3 at −1760.7200095Ry and HfO2 at −940.365Ry, thus predicting better accuracy in solving Schrödinger equation and wave functions. The DOS plots exhibited the valence band sharp peaks at −4.5eV, −0.5eV, −0.5eV and −4.25eV for multilayer LD-HfO2, Al2O3, La2O3 and h-BN respectively. The energy band spacing manifested from DOS plots were found to be better for LD- HfO2, La2O3 and h-BN. On inspecting the bandstructure plots, higher bandgap was observed for multilayer LD-HfO2 (at 3.8eV), hence depicting it to have a better insulating property. Upon device computation, higher TMR was obtained for HfO2 based MTJ memory device (i.e. 2.5 at 0 V), showcasing better readability of bits. While consistent boundary voltages were obtained from the DTMR calculations for h-BN and HfO2 based devices, concluding them to have better stability of the memory states. The overall results obtained for different performance parameters of the MTJ memory device using LD-HfO2 and h-BN were very impressive. Thus, predicting these materials as highly promising to be used as dielectrics in a MTJ memory device.
BibTeX:
@article{Sharma2021,
   title = {Ab-initio study of LD-HfO2, Al2O3, La2O3 and h-BN for application as dielectrics in MTJ memory device},
   author = {Sharma, Bikash and Thapa, Abinash and Sarkar, Arghyadeep},
  
   journal = {Superlattices and Microstructures},
  
   publisher = {Elsevier BV},
   volume = {150},
  
   pages = {106753},
   year = {2021},
  
  
   doi = {10.1016/j.spmi.2020.106753},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S0749603620313021},
}
Ji Mei Shen & Jing Liu, Negative differential resistance in "sulflower"-based molecular junction predicted by first-principles study, International Journal of Modern Physics B, Vol. 35(13), (2021)
Abstract    BibTeX    DOI: 10.1142/S0217979221501678   
Abstract: The electronic transport behavior of a sulflower molecule sandwiched between metal leads by S atom connecting apex Au or Ag atoms was investigated using a first-principles study by current-voltage characteristics, transmission spectrum and local density of states. Negative differential resistance (NDR) effect which originates from Coulomb blockade driven by bias was obtained. We also found that the differential conductance can be modulated by the metal leads with different work functions, which promise the potential applications in molecular devices in the future.
BibTeX:
@article{Shen2021,
   title = {Negative differential resistance in "sulflower"-based molecular junction predicted by first-principles study},
   author = {Shen, Ji Mei and Liu, Jing},
  
   journal = {International Journal of Modern Physics B},
  
   publisher = {World Scientific Publishing Company},
   volume = {35},
   number = {13},
  
   year = {2021},
   keywords = {"sulflower" molecule,Negative differential resistance,first-principles,molecular electronics},
  
   doi = {10.1142/S0217979221501678},
  
}
Kang Shen, Bao Cheng Wang, Yue Xiao & Xue Feng Wang, Stability of Stone-Wales defect in two-dimensional honeycomb crystals, Journal of Physics Condensed Matter, Vol. 33(33), (2021)
Abstract    BibTeX    DOI: 10.1088/1361-648X/ac09a6    URL: https://pubmed.ncbi.nlm.nih.gov/34107462/   
Abstract: We have studied the valence effects on the stability of Stone-Wales (SW) defect in some typical two-dimensional honeycomb crystals containing group-IV, V, and VI elements employing density functional theory. The energetics involved in an in-plane formation process of SW defects in pristine and substitutionally doped materials is simulated. The SW defects are stable and have a rotation angle about 90 degree in the group-IV materials. They may become less stable with a smaller rotation angle in the group-V materials and seem difficult to exist in the group-VI materials. Group-VI doping may help eliminate SW defects while group-IV and V doping might introduce SW defects in some group-VI compounds.
BibTeX:
@article{Shen2021a,
   title = {Stability of Stone-Wales defect in two-dimensional honeycomb crystals},
   author = {Shen, Kang and Wang, Bao Cheng and Xiao, Yue and Wang, Xue Feng},
  
   journal = {Journal of Physics Condensed Matter},
  
   publisher = {J Phys Condens Matter},
   volume = {33},
   number = {33},
  
   year = {2021},
   keywords = {2D materials,Stone-Wales defect stability,doping,valence effect},
  
   doi = {10.1088/1361-648X/ac09a6},
   url = {https://pubmed.ncbi.nlm.nih.gov/34107462/},
}
H.L. Shi, M.R. Song, J. Yang, Q.Z. Han, Y.H. Ren & Z.T. Jiang, Thermal conductivity and interfacial thermal conductivity of complex graphene nanoribbons without and with polyethylene molecules, International Journal of Thermal Sciences, Vol. 170 pp. 107038 (2021)
Abstract    BibTeX    DOI: 10.1016/J.IJTHERMALSCI.2021.107038   
Abstract: We investigate the thermal conductivity (TC) and interfacial TC (ITC) of complex graphene nanoribbons (GNRs) with homojunctions formed by two monolayer GNR regions (MRs) and one central multi-layer GNR region (CR), as well as the influences of the CR layer number and length, the MR length, the GNR width, and the temperature. We show that the ITC is always smaller than the TC, indicating the entire heat transport performance is fundamentally determined by the interfaces. The GNRs with the two-layer CR show the largest ITC, which is much greater than the GNRs with other CR layer numbers. With increasing the temperature and the CR length, the ITC will increase while the TC will decrease for the GNRs with arbitrary CR layer numbers. However, the TC and ITC show the oscillations around certain values with the increase of the GNR width, and the TC will increase with the increase of the length of the MR. In addition, the TC (ITC) in the left part of the complex GNR changes in the same pace as the TC (ITC) in the right counterpart, while the TC always changes in the pace opposite to the ITC in the left or right part of the complex GNR. Finally, we show that the ITC can be increased by placing polyethylene molecules at the interfaces. This research should be an important reference for understanding the heat transport mechanism and designing the thermal functional materials.
BibTeX:
@article{Shi2021,
   title = {Thermal conductivity and interfacial thermal conductivity of complex graphene nanoribbons without and with polyethylene molecules},
   author = {Shi, H. L. and Song, M. R. and Yang, J. and Han, Q. Z. and Ren, Y. H. and Jiang, Z. T.},
  
   journal = {International Journal of Thermal Sciences},
  
   publisher = {Elsevier Masson},
   volume = {170},
  
   pages = {107038},
   year = {2021},
   keywords = {Graphene,Molecular dynamics,Thermal conductivity},
  
   doi = {10.1016/J.IJTHERMALSCI.2021.107038},
  
}
Nikolay Shubin, Aleksei Emelianov, Yuriy Uspenskii & Alexander Gorbatsevich, Interacting resonances and antiresonances in conjugated hydrocarbons: exceptional points and bound states in the continuum, Physical Chemistry Chemical Physics, Vol. 23(37), pp. 20854--20866 (2021)
Abstract    BibTeX    DOI: 10.1039/d1cp02504j    URL: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02504j https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02504j   
Abstract: Quantum interference in conjugated hydrocarbons is studied analytically and numerically. Interaction of resonances and antiresonances provides the formation of bound states in the continuum (BIC) and antiresonance coalescence at the exceptional point (EP). Quantum interference dramatically modulates electron transport that provides exciting prospects for molecular electronics. We develop a holistic picture of quantum interference phenomena in molecular conductors based on conjugated hydrocarbons taking into account the interaction of resonances and antiresonances (AR). This interaction can result in the coalescence of resonances and ARs accompanied by a significant quantum transparency change. As such a change results from a small variation of the system parameters, it is essential for reducing power consumption in electronics. We establish that the coalescence of ARs is intimately connected with the exceptional point of an underlying non-Hermitian Hamiltonian. The coalescence of ARs cannot be explained considering only the LUMO and HOMO without orbitals beyond them. Cyclobutadiene is discussed as an example. We show that the interaction of resonances and ARs can also result in the formation of a bound state in the continuum (BIC). Our formalism accounting for separate descriptions of resonances and ARs is especially suitable for describing BICs, which can be considered as either a resonance or an AR with zero width. In particular, we show that benzene in the para -configuration possesses BICs, which can be revealed as narrow Fano resonances (FRs) in the transmission spectrum by perturbing the molecule symmetry. Any BIC can be turned into an FR by a proper change of the system parameters, but the reverse is not true. We demonstrate that BICs are related to such chemical concepts as non-bonding orbitals, radicals, and diradicals. Our analytical results within the Hückel formalism are closely reproduced by ab initio simulations. Therefore, experimentally revealing these phenomena looks quite probable.
BibTeX:
@article{Shubin2021,
   title = {Interacting resonances and antiresonances in conjugated hydrocarbons: exceptional points and bound states in the continuum},
   author = {Shubin, Nikolay and Emelianov, Aleksei and Uspenskii, Yuriy and Gorbatsevich, Alexander},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {The Royal Society of Chemistry},
   volume = {23},
   number = {37},
   pages = {20854--20866},
   year = {2021},
  
  
   doi = {10.1039/d1cp02504j},
   url = {https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02504j https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02504j},
}
Bejoy Sikder, Jia Hao Lim, Mondol Anik Kumar, Andrea Padovani, Michael Haverty, Uday Kamal, Nagarajan Raghavan, Luca Larcher, Kin Leong Pey & Md Zunaid Baten, Analysis and Simulation of Interface Quality and Defect Induced Variability in MgO Spin-Transfer Torque Magnetic RAMs, IEEE Electron Device Letters, Vol. 42(1), pp. 34--37 (2021)
Abstract    BibTeX    DOI: 10.1109/LED.2020.3040131    URL: https://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=9268066 https://ieeexplore.ieee.org/document/9268066/   
Abstract: Device-to-device variability of CoFeB/MgO based STT-MRAMs is studied based on experiments and simulations taking into account the influence of interface quality, temperature variation and device dimensionality. Metal-induced gap states resulting from electron transfer at the ferromagnet-tunnel barrier interface significantly influence the effective energy barrier height of these devices irrespective of their diameters. Switching voltage and parallel - antiparallel resistance values vary by as much as 43% and 30% respectively for about 13% variation of the energy barrier, whereas the tunneling magnetoresistance remains typically unaffected. WRITE cycles of highly scaled STT-MRAMs are therefore more susceptible to device-to-device variations resulting from microscopic variations in the interface quality, rather than the READ cycles. Such variations are observed to be independent of temperature, as well as spatial distribution of the defects.
BibTeX:
@article{Sikder2021,
   title = {Analysis and Simulation of Interface Quality and Defect Induced Variability in MgO Spin-Transfer Torque Magnetic RAMs},
   author = {Sikder, Bejoy and Lim, Jia Hao and Kumar, Mondol Anik and Padovani, Andrea and Haverty, Michael and Kamal, Uday and Raghavan, Nagarajan and Larcher, Luca and Pey, Kin Leong and Baten, Md Zunaid},
  
   journal = {IEEE Electron Device Letters},
  
  
   volume = {42},
   number = {1},
   pages = {34--37},
   year = {2021},
   keywords = {Monte Carlo simulation,STT-MRAM,magnetoresistance,variability},
  
   doi = {10.1109/LED.2020.3040131},
   url = {https://ieeexplore.ieee.org/stamp/stamp.jsp?tp=&arnumber=9268066 https://ieeexplore.ieee.org/document/9268066/},
}
Paramjot Singh, Parsoua Abedini Sohi & Mojtaba Kahrizi, Effect of point defects in armchair graphene nanoribbons for biosensing of Methanethiol biomarkers: A DFT Study, pp. 142--145 (2021)
Abstract    BibTeX    DOI: 10.1109/NANO51122.2021.9514321    URL: https://ieeexplore.ieee.org/document/9514321/   
Abstract: In this study, we probe the surface engineered (vacancy and Stone Wales defective) hydrogen passivated armchair graphene nanoribbon with a width of 7 atoms as a biosensing material to detect methanethiol biomarkers. Induction of defects results in the decrement of the bandgap by the formation of the trapping states. After geometry optimisation, it is found that only vacancy induced armchair graphene nanoribbon can form strong binding with the biomarker, whereas Stone Wales defect induced armchair graphene nanoribbon show disassociation with the biomarker by having positive adsorption energy. Using density functional theory, the electronic properties of a vacancy-induced armchair graphene nanoribbon with and without adsorption of methanethiol are calculated, showing that methanethiol adsorption leads to increment in the bandgap of the host material by eliminating the trapping states. The work function and electron affinity change after adsorption. As there are significant changes in the electronic properties, vacancy induced armchair graphene nanoribbon show high sensing capabilities toward methanethiol biomarkers.
BibTeX:
@inproceedings{Singh2021,
   title = {Effect of point defects in armchair graphene nanoribbons for biosensing of Methanethiol biomarkers: A DFT Study},
   author = {Singh, Paramjot and Sohi, Parsoua Abedini and Kahrizi, Mojtaba},
   booktitle = {2021 IEEE 21st International Conference on Nanotechnology (NANO)},
  
  
   publisher = {IEEE},
  
  
   pages = {142--145},
   year = {2021},
  
  
   doi = {10.1109/NANO51122.2021.9514321},
   url = {https://ieeexplore.ieee.org/document/9514321/},
}
Yang Song, Chuan-Kui Wang, Gang Chen & Guang-Ping Zhang, A first-principles study of phthalocyanine-based multifunctional spintronic molecular devices, Physical Chemistry Chemical Physics, Vol. 23(34), pp. 18760--18769 (2021)
Abstract    BibTeX    DOI: 10.1039/d1cp01126j    URL: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01126j https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01126j   
Abstract: In this study, using the first-principles method, we theoretically investigated the spin-dependent transport properties of a phthalocyanine (Pc) molecule, which is sandwiched between two zigzag-edged graphene nanoribbon (zGNR) electrodes. Owing to the spatial symmetry of the Pc molecule and spin splitting of zGNRs around Fermi energy, perfect spin filtering behavior is observed in designed molecular junctions. Meanwhile, the spin of electrons allowed through the device is right opposite to the spin polarization of zGNR electrodes. Further studies show that the spin filtering performance can be largely modulated by insetting different transition metal atoms (TM = Mn or Cr) into the central Pc molecule, and changing the spin-polarized direction of the TM atom leads to the spin filtering direction inversion. More intriguingly, the antiparallel magnetic configuration of two zGNR electrodes gives rise to the control of the conducting channel by bias polarization, which eventually leads to remarkable spin rectifying and giant magnetoresistance behaviors in transition metal phthalocyanine (TMPc) molecular junctions. The corresponding mechanisms are revealed by an analysis of spin-resolved transmission spectra, molecular projected self-consistent Hamiltonian and a projected density of states. These results are helpful in the design of TMPc-based multifunctional spin molecular devices. This journal is
BibTeX:
@article{Song2021,
   title = {A first-principles study of phthalocyanine-based multifunctional spintronic molecular devices},
   author = {Song, Yang and Wang, Chuan-Kui and Chen, Gang and Zhang, Guang-Ping},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {The Royal Society of Chemistry},
   volume = {23},
   number = {34},
   pages = {18760--18769},
   year = {2021},
  
  
   doi = {10.1039/d1cp01126j},
   url = {https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01126j https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01126j},
}
T. Sonia, Anna Thomas & B.G. Jeyaprakash, High-Temperature Formaldehyde-Sensing of WO3 Nanostructure Prepared by the SILAR Method: DFT Investigation of Gas Adsorption Properties, Journal of Electronic Materials, Vol. 50(11), pp. 6307--6317 (2021)
Abstract    BibTeX    DOI: 10.1007/s11664-021-09156-4    URL: https://link.springer.com/article/10.1007/s11664-021-09156-4   
Abstract: Tungsten oxide (WO3) was deposited through the successive ionic layer adsorption reaction (SILAR) method at low temperature. The polycrystalline monoclinic structure of deposited WO3 is confirmed by its x-ray diffraction (XRD) pattern. Sensing studies revealed that the nanostructured WO3 has a good response towards formaldehyde (HCHO) at 350°C. A response time of 28 s was observed for 5 ppm HCHO. Density functional theory (DFT) studies were performed to understand the detection mechanism based on the lattice plane growth orientation. The electronic properties of the WO3 were analyzed using the density of states (DOS) and Mulliken population analysis for adsorption of oxygen and HCHO on the WO3 surface. A significant change in the Fermi energy was observed during oxygen and HCHO adsorption on the surface of WO3. The computational results were compared with the proposed HCHO detection mechanism. The results obtained through the present work highlight the possibilities of developing a sensor to detect HCHO concentrations at the ppm level.
BibTeX:
@article{Sonia2021,
   title = {High-Temperature Formaldehyde-Sensing of WO3 Nanostructure Prepared by the SILAR Method: DFT Investigation of Gas Adsorption Properties},
   author = {Sonia, T. and Thomas, Anna and Jeyaprakash, B. G.},
  
   journal = {Journal of Electronic Materials},
  
   publisher = {Springer},
   volume = {50},
   number = {11},
   pages = {6307--6317},
   year = {2021},
   keywords = {Characterization and Evaluation of Materials,Electronics and Microelectronics,Instrumentation,Optical and Electronic Materials,Solid State Physics},
  
   doi = {10.1007/s11664-021-09156-4},
   url = {https://link.springer.com/article/10.1007/s11664-021-09156-4},
}
Reena Srivastava, Sadhna Shrivastava & Anurag Srivastava, Graphene nanoribbon as HBr sensor: An ab-initio analysis, Materials Today: Proceedings, (2021)
Abstract    BibTeX    DOI: 10.1016/j.matpr.2021.05.660    URL: https://linkinghub.elsevier.com/retrieve/pii/S2214785321042875   
Abstract: The present paper reports the suitability of 3,0 armchair graphene nanoribbon (AGNR) for hydrogen bromide (HBr) sensing, by analysing its band gap variation in vacuum as well as HBr gas environment. The hydrogen bromide sensing ability of pristine AGNR has been analysed by using a DFT based ab-initio approach, applied through Generalized Gradient Approximation with Perdew, Burke and Ernzerhof type parameterization. It has been observed that out of three possible sites, the centre of the benzene has been found as the best adsorption site, measured through calculation of binding energy of the HBr adsorbed system. The presence of HBr molecule near the surface of GNR reduces the bandgap of pristine AGNR, remarkably. The surface sensitivity has also been verified through increasing the number of HBr molecule on the small surface of AGNR and found beyond three HBr molecule, the change in bandgap energy is almost negligible and hence decides the limit of detection. The zero bias sensitivity has also been verified through large drop in current as a function of voltage in HBr adsorbed AGNR at different HBr distances from AGNR surface.
BibTeX:
@article{Srivastava2021,
   title = {Graphene nanoribbon as HBr sensor: An ab-initio analysis},
   author = {Srivastava, Reena and Shrivastava, Sadhna and Srivastava, Anurag},
  
   journal = {Materials Today: Proceedings},
  
   publisher = {Elsevier},
  
  
  
   year = {2021},
  
  
   doi = {10.1016/j.matpr.2021.05.660},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2214785321042875},
}
Jie Sun, Haoyun Dou, Jiancai Leng, Fubao Zheng & Guangping Zhang, Modulation of the contact barrier at VS2/MoS2 interface: A first principles study, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 413 pp. 127604 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2021.127604   
Abstract: Two-dimensional metallic VS2 is explored as promising electrode material for MoS2 based device by theoretically evaluating of the contact barrier at VS2/MoS2 interface. The electronic band structure analysis indicates that p-type Ohmic contact is formed at the VS2/MoS2 interface. The tunneling barrier can be avoided by selecting proper stacking order of VS2/MoS2 heterojunction. The atom intercalation strategy is valid, which can not only change the contact nature from p-type to n-type, but also weaken the tunneling barrier. Further quantum transport simulations reveal that n-type Ohmic contact between the electrode and MoS2 channel can be achieved by Na and Mg intercalation. Our work may benefit for design of MoS2 based device.
BibTeX:
@article{Sun2021,
   title = {Modulation of the contact barrier at VS2/MoS2 interface: A first principles study},
   author = {Sun, Jie and Dou, Haoyun and Leng, Jiancai and Zheng, Fubao and Zhang, Guangping},
  
   journal = {Physics Letters, Section A: General, Atomic and Solid State Physics},
  
   publisher = {North-Holland},
   volume = {413},
  
   pages = {127604},
   year = {2021},
   keywords = {First principles,Schottky barrier,Tunneling barrier,VS2/MoS2 heterojunction},
  
   doi = {10.1016/j.physleta.2021.127604},
  
}
Xingyi Tan, Linjie Ding, Yelu He, Youchang Jiang & Dahua Ren, Band alignment in carbon-based one-dimensional van der Waals heterostructures, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 134 pp. 114929 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physe.2021.114929   
Abstract: Various studies are concentrated on the band alignment in van der Waals heterostructures (vdWhs). In this paper, the density functional theory method is employed to investigate the electronic structures of carbon-based one-dimensional (1D) vdWhs under axial strain and an external electric field. It is found that the type-II and type-Ⅲ band alignment appear in carbon nanotubes (CNTs)/graphene nanoribbons (GNRs) 1D vdWhs with different diameters. Furthermore, it is shown that the CNTs/GNRs 1D vdWhs band alignment can change from type-II to type-I at 0.4 V/Å, while the band gaps are closed at 0.9 V/Å. Besides, it is discovered that type-Ⅲ to type-Ⅱ and type-Ⅱ to type-Ⅰ band alignment transitions can appear under the axial strain of −3% and 3 %, respectively. These discoveries indicate theoretically that the axial strain and the external electric field can turn the band alignment of CNTs/GNRs 1D vdWhs.
BibTeX:
@article{Tan2021,
   title = {Band alignment in carbon-based one-dimensional van der Waals heterostructures},
   author = {Tan, Xingyi and Ding, Linjie and He, Yelu and Jiang, Youchang and Ren, Dahua},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
   publisher = {North-Holland},
   volume = {134},
  
   pages = {114929},
   year = {2021},
   keywords = {Axial strain,Electric field,Electronic structures,First-principles calculation,Van der Waals heterostructures},
  
   doi = {10.1016/j.physe.2021.114929},
  
}
Fei Tang, Zi Qun Wang, Shao Xian Wang, Ming Lang Wang, Gui Chao Hu, Chuan Kui Wang & Guang Ping Zhang, Adsorption-site-dependent magnetic and electronic properties for single- or double-fluorine-atom adsorbed boron nitride nanotubes and their possible applications in spin filters, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 389 pp. 127071 (2021)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2020.127071   
Abstract: Here, by using the first-principles method, magnetic and electronic properties of (6, 0) boron nitride nanotubes fluorinated with single fluorine atom (SF-BNNT) or double fluorine atoms (DF-BNNTs) have been investigated. The numerical results show that the non-magnetic and semiconducting BNNT turns to be ferromagnetic and half metallic after a single fluorine atom adsorption. For DF-BNNTs, all the adsorption configurations show ferromagnetic features. However, the electronic properties of DF-BNNTs are closely dependent on adsorption sites of the F adatoms for DF-BNNTs. With different adsorption configurations, DF-BNNTs can be semiconductors, half metals or even conductors. The spin-dependent current-voltage curves of two-probe devices constructed by SF-BNNT or DF-BNNTs indicate that some of the devices manifest high spin filtering efficiency, which can be attributed to the overlap change for the spin-resolved energy bands of two electrodes. This work is helpful for applications of the BNNT in molecular spintronics.
BibTeX:
@article{Tang2021,
   title = {Adsorption-site-dependent magnetic and electronic properties for single- or double-fluorine-atom adsorbed boron nitride nanotubes and their possible applications in spin filters},
   author = {Tang, Fei and Wang, Zi Qun and Wang, Shao Xian and Wang, Ming Lang and Hu, Gui Chao and Wang, Chuan Kui and Zhang, Guang Ping},
  
   journal = {Physics Letters, Section A: General, Atomic and Solid State Physics},
  
   publisher = {Elsevier B.V.},
   volume = {389},
  
   pages = {127071},
   year = {2021},
   keywords = {Density functional theory,Fluorinated boron nitride nanotubes,Magnetic and electronic properties,Nonequilibrium Green's function method,Spin filter},
  
   doi = {10.1016/j.physleta.2020.127071},
  
}
Hao Tang, Bowen Shi, Yangyang Wang, Chen Yang, Shiqi Liu, Ying Li, Ruge Quhe & Jing Lu, Layer-Dependent Photoabsorption and Photovoltaic Effects in Two-Dimensional Bi2 O2X (X = S, Se, and Te), Physical Review Applied, Vol. 15(6), pp. 064037 (2021)
Abstract    BibTeX    DOI: 10.1103/PhysRevApplied.15.064037    URL: https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.15.064037   
Abstract: Significant photoconductive effects are reported in emergent two-dimensional (2D) Bi2O2Se. In this work, we investigate the layer-dependent photoresponse properties and photovoltaic effects of 2D Bi2O2X (X = S, Se, and Te) by first-principles calculations and quantum-transport simulation. The absorbance per layer increases with the decreasing layer number for high-frequency light, so the absorbance density of 2D Bi2O2X can be elevated by decreasing the layer number. An outstanding open-circuit voltage (1.08 V) among 2D materials is found for the monolayer (ML) Bi2O2Se p-n junction. The computed responsivities of ML black phosphorous, MoS2, and WSe2 p-n junctions through our methods are in good agreement with experiments. The ML Bi2O2Se and Bi2O2Te p-n junctions show responsivities of 16.8 and 13.6 mA/W, respectively, under AM1.5 sunlight; these values are higher than those of their extensively studied ML MoS2 (8.6) and WSe2 (8.8) counterparts. The Bi2O2Se film and Bi2O2S p-n junctions also show higher responsivities than those of commercial Si and GaAs. Therefore, the 2D Bi2O2X p-n junctions have prospective applications in photovoltaic devices.
BibTeX:
@article{Tang2021b,
   title = {Layer-Dependent Photoabsorption and Photovoltaic Effects in Two-Dimensional Bi2 O2X (X = S, Se, and Te)},
   author = {Tang, Hao and Shi, Bowen and Wang, Yangyang and Yang, Chen and Liu, Shiqi and Li, Ying and Quhe, Ruge and Lu, Jing},
  
   journal = {Physical Review Applied},
  
   publisher = {American Physical Society},
   volume = {15},
   number = {6},
   pages = {064037},
   year = {2021},
  
  
   doi = {10.1103/PhysRevApplied.15.064037},
   url = {https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.15.064037},
}
Xueyu Tang & Hui Zou, Gas-sensitive Properties of Adsorping Toxic Gases on Antimonene Nanoribbons, (2021)
Abstract    BibTeX    DOI: 10.1109/ISNE48910.2021.9493605   
Abstract: It is well known that the detection of toxic gas is crucial for the protection of ecological enviornment and the healthy of human beings. Here, we investigated the adsorption capacity of six toxic gas molecules(PH3, H2S, SO2, NH3, NO and NO2) on zigzag antimonene nanoribbons (ZSbNR), based on the first principles calculation method. The calculation results revealed that the PH3 and H2S are weak adsorption on ZSbNR, while NO2 forms a chemical bond with ZSbNR. It is also found that the strong adsorption energy and obvious charge transfer for SO2, NO and NH3, which is benefit to detect them. Finally, we calculated the transport properties of these adsorption systems, and found that the significant changes in current for SO2, NO and NH3 before and after adsorption, where NO shows the largest change with a sensitivity of 245%. Based on the above results, it is extremely possible that ZSbNR can be used as a gas-sensing devices for SO2, NO and NH3.
BibTeX:
@inproceedings{Tang2021a,
   title = {Gas-sensitive Properties of Adsorping Toxic Gases on Antimonene Nanoribbons},
   author = {Tang, Xueyu and Zou, Hui},
   booktitle = {2021 9th International Symposium on Next Generation Electronics, ISNE 2021},
  
  
   publisher = {Institute of Electrical and Electronics Engineers Inc.},
  
  
  
   year = {2021},
   keywords = {Adsorption capacity,First principles calculation,Sensitivity,Toxic gas molecules},
  
   doi = {10.1109/ISNE48910.2021.9493605},
  
}
Abinash Thapa, Bibek Chettri, Arghyadeep Sarkar, Prashant Chandra Pradhan, Bikash Sharma & P.C. Pradhan, Computational Analysis and First Principle Study of Electrical and Optical Properties of Fe Doped SWBNNT and its Application, (2021)
Abstract    BibTeX    DOI: 10.21203/RS.3.RS-599265/V1    URL: https://www.researchsquare.com https://www.researchsquare.com/article/rs-599265/v1   
Abstract: The electrical and optical properties of One Dimension-Single Walled Boron Nitride Nanotube (1D-SWBNNT) doped with transition metal Iron are studied using the Quantum ATK. Highest direct bandgap obtained for S1 as 5.3167eV and S3 as 3.5328eV depicted the possibility of its use as a dielectric in the memory device. SWBNNT showed a consistent bandgap for varying lengths of the NT. Bandgap tunability and a moderate increase in the number of states in Density of States (DOS) plots can be achieved by the inclusion of transition metal dopants in pristine SWBNNT. In Projected-DOS (PDOS) plots we observed N and Fe atoms as the majority contributor of electronic states in the valence band and Fe atom as the main contributor in the conduction band. The inclusion of Fe dopant leads to an increase in the wavelength and optical gap. High optical conductivity for S2, S3, and S4 depicts its use as composites in photoconductive devices. The incorporation of Fe dopant led to a rise in susceptibility () where S1 and S2-S4 showed a weak diamagnetic and strong paramagnetic property. BNNTs technologies are still growing, there is a need for further development bringing out its vast applications in the future.
BibTeX:
@article{Thapa2021,
   title = {Computational Analysis and First Principle Study of Electrical and Optical Properties of Fe Doped SWBNNT and its Application},
   author = {Thapa, Abinash and Chettri, Bibek and Sarkar, Arghyadeep and Chandra Pradhan, Prashant and Sharma, Bikash and Pradhan, P C},
  
  
  
  
  
  
  
   year = {2021},
   keywords = {Extended Huckel,Inductively Coupled Plasma,Inductively Coupled Plasma Keywords-Single-Walled ,Single-Walled Boron Nitride Nanotube,transition metal},
  
   doi = {10.21203/RS.3.RS-599265/V1},
   url = {https://www.researchsquare.com https://www.researchsquare.com/article/rs-599265/v1},
}
Rajender Prasad Tiwari, Balaji Birajdar & Ram Krishna Ghosh, Intrinsic ferroelectricity and large bulk photovoltaic effect in novel two-dimensional buckled honeycomb-like lattice of NbP: First-principles study, Journal of Physics Condensed Matter, Vol. 33(38), (2021)
Abstract    BibTeX    DOI: 10.1088/1361-648X/ac117f    URL: https://pubmed.ncbi.nlm.nih.gov/34229302/   
Abstract: Using first-principles calculations, we predict that the two-dimensional (2D) monolayers of NbP with the buckled honeycomb-like and puckered tetragonal structure can be obtained from the (110) and (001) orientations, respectively, of its bulk crystal structure. The electronic properties of these monolayers are spectacularly different as tetragonal lattice is metallic whereas the honeycomb-like lattice (h-NbP) is a semiconductor and exhibits intrinsic ferroelectricity originating from a rare sd 2-sp 2 hybridization. The shift current bulk photovoltaic effect (BPVE) is systematically investigated in the h-NbP monolayer (1.21 Å thickness) using the Wannier interpolation method. Strong absorption of visible light at ∼2 eV and a large 3D shift current of ∼180 μA V-2 is obtained which is attributed to the partial delocalization of Bloch states due to sd 2-sp 2 hybridization. We compare the shift current response of h-NbP monolayer with that of some previously reported bulk ferroelectrics and 2D monolayers, suggesting that