# 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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 Iwnetim Iwnetu Abate, Chunjing J. Jia, Brian Moritz & Thomas P. Devereaux, Ab initio molecular dynamics study of SiO2 lithiation, Chemical Physics Letters, Vol. 739 pp. 136933 (2020) Abstract: Li-ion batteries (LIBs) are sought to meet the demand for high energy storage applications. Due to its high specific charge capacity and low discharge potential, SiO2 is a promising candidate material for LIBs anodes. To design high performance anodes and coating materials using SiO2, understanding the structural transformation and Li-ion kinetics in different structural forms of SiO2 is essential. Here, we performed ab initio molecular dynamics to study the lithiation mechanism for crystalline and amorphous SiO2 and the effect of surface termination to elucidate the lithiation process of conversion oxides and contribute to the development of future LIBs. BibTeX: @article{Abate2020, title = {Ab initio molecular dynamics study of SiO2 lithiation}, author = {Abate, Iwnetim Iwnetu and Jia, Chunjing J. and Moritz, Brian and Devereaux, Thomas P.}, journal = {Chemical Physics Letters}, publisher = {Elsevier B.V.}, volume = {739}, pages = {136933}, year = {2020}, doi = {10.1016/j.cplett.2019.136933}, }  E. Adabifiroozjaei, S.S. Mofarah, H. Ma, Y. Jiang, M. Hussein N. Assadi & T.S. Suzuki, Molecular dynamics simulation of vacancy cluster formation in β- and α-Si3N4, Computational Materials Science, Vol. 178 pp. 109632 (2020) ,MD simulation,Silicon nitride,Vacancy cluster Abstract: Molecular dynamics simulation is used to study vacancy cluster formation in β- and α-Si3N4 with varying vacancy contents (0–25.6 at%). Vacancies are randomly created in supercells, which were subsequently heat-treated for 114 ns. The results show that both β and α can tolerate vacancies up to 12.8 at% and form clusters, confirming previous experimental data indicating 8 at% vacancy in α-Si3N4. However, 25.6 at% vacancy in β results in complete amorphization, while the same amount in α results in a transformation of a semi-amorphous α phase to a defective β phase, leading to the removal of the clusters in newly formed β. This clearly explains why cluster vacancies are not experimentally observed in β, considering that β-Si3N4 ceramics are produced from α. Furthermore, the lattice parameters of both modifications increase with increasing vacancy content, revealing the cause of different lattice constants that were previously reported for α-Si3N4. BibTeX: @article{Adabifiroozjaei2020, title = {Molecular dynamics simulation of vacancy cluster formation in β- and α-Si3N4}, author = {Adabifiroozjaei, E. and Mofarah, S. S. and Ma, H. and Jiang, Y. and Assadi, M. Hussein N. and Suzuki, T. S.}, journal = {Computational Materials Science}, publisher = {Elsevier B.V.}, volume = {178}, pages = {109632}, year = {2020}, keywords = {,MD simulation,Silicon nitride,Vacancy cluster}, doi = {10.1016/j.commatsci.2020.109632}, }  Muhammad Ali, Saba Khan, Falah Awwad & Nacir Tit, High gas-sensing selectivity of bilaterally edge-doped graphene nano-ribbons towards detecting NO2, O2 and SO3 gas molecules: Ab-initio investigation, Applied Surface Science, Vol. 514 pp. 145866 (2020) Adsorbates on surfaces,Calculations of density of states,Chemisorption/physisorption,DFT,Electronic transport in graphene,Graphene Abstract: The adsorption and gas-sensing properties of B/N edge-doped graphene nano-ribbons (GNRs) are investigated using state-of-the-art computational technique, which is based on a combination of density-functional theory (DFT) and non-equilibrium Green's functions (NEGF) formalism. First, the assessment of the effects dopants' positions, with respect to edges of GNR, on the transport properties has revealed that the bilaterally B/N edge-doping of GNR would yield negative-differential resistance (NDR) IV-characteristics, due to the back-scattering events. Then, the double-edge-doped GNR:B and GNR:N were used to study the gas-sensing properties. The results of adsorption tests show that chemisorption processes can be attained for NO2 and O2 molecules on GNR:B and SO3 molecule on GNR:N. Furthermore, the results of calculations of transport properties show that the chemisorption processes of these molecules can yield enormous rectifications to the IV-characteristics to sweep the NDR behaviors and should consequently yield large sensors responses in GNR-based devices. Comparison to many other gases is performed and it is concluded that edge-doping in both GNR:B and GNR:N would yield exceptionally high selectivity towards detecting toxic NO2 and SO3 gases, respectively. The combined GNR:B- and GNR:N-based sensors are suggested to be used as gas-sensor and alarm-sensor for NO2 gas, respectively. Our theoretical findings are corroborated with available experimental data. BibTeX: @article{Ali2020, title = {High gas-sensing selectivity of bilaterally edge-doped graphene nano-ribbons towards detecting NO2, O2 and SO3 gas molecules: Ab-initio investigation}, author = {Ali, Muhammad and Khan, Saba and Awwad, Falah and Tit, Nacir}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {514}, pages = {145866}, year = {2020}, keywords = {Adsorbates on surfaces,Calculations of density of states,Chemisorption/physisorption,DFT,Electronic transport in graphene,Graphene}, doi = {10.1016/j.apsusc.2020.145866}, }  Nesrine Ammouchi, Hamza Allal, Youghourta Belhocine, Sarah Bettaz & Emna Zouaoui, DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum, Journal of Molecular Liquids, Vol. 300 pp. 112309 (2020) Adsorption,Aluminum corrosion,Conformational analysis,DFT,Molecular dynamics simulations,Pyrazinamide derivatives Abstract: The corrosion inhibition performance of conformers of some selected pyrazinamide derivatives was investigated using density functional theory (DFT) and molecular dynamics simulations. Miscellaneous global and local chemical reactivity descriptors were calculated and correlated to the inhibition efficiency such as the highest occupied molecular orbital energy (HOMO), the lowest unoccupied molecular orbital energy (LUMO), the energy gap (∆Egap), ionization energy (I), electron affinity (A), dipole moment (μ), absolute hardness (η), absolute electronegativity, absolute softness (σ) and the fraction of electron transferred (ΔN). The Fukui function and local softness indices were computed for the determination of the most plausible nucleophilic and electrophilic attack sites. Overall, our results pointed out that the inhibition performance correlates well with the calculated quantum chemical parameters. The adsorption of pyrazinamide derivatives on the aluminum surface was modeled to unravel the adsorption mechanism which involves mainly established covalent Al[sbnd]O bonds as a determinant factor corroborating thus the observed ranking of the inhibition efficiency trend. BibTeX: @article{Ammouchi2020, title = {DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum}, author = {Ammouchi, Nesrine and Allal, Hamza and Belhocine, Youghourta and Bettaz, Sarah and Zouaoui, Emna}, journal = {Journal of Molecular Liquids}, publisher = {Elsevier B.V.}, volume = {300}, pages = {112309}, year = {2020}, keywords = {Adsorption,Aluminum corrosion,Conformational analysis,DFT,Molecular dynamics simulations,Pyrazinamide derivatives}, doi = {10.1016/j.molliq.2019.112309}, }  Yipeng An, Yusheng Hou, Shijing Gong, Ruqian Wu, Chuanxi Zhao, Tianxing Wang, Zhaoyong Jiao, Heyan Wang & Wuming Liu, Evaluating the exfoliation of two-dimensional materials with a Green's function surface model, Physical Review B, Vol. 101(7), pp. 075416 (2020) Abstract: Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. Our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems. BibTeX: @article{An2020, title = {Evaluating the exfoliation of two-dimensional materials with a Green's function surface model}, author = {An, Yipeng and Hou, Yusheng and Gong, Shijing and Wu, Ruqian and Zhao, Chuanxi and Wang, Tianxing and Jiao, Zhaoyong and Wang, Heyan and Liu, Wuming}, journal = {Physical Review B}, publisher = {American Physical Society}, volume = {101}, number = {7}, pages = {075416}, year = {2020}, doi = {10.1103/PhysRevB.101.075416}, }  Michael Andrä, Carsten Funck, Nicolas Raab, Marc André Rose, Mykhailo Vorokhta, Filip Dvorˇák, Brˇetislav Šmíd, Vladimír Matolín, David N. Mueller, Regina Dittmann, Rainer Waser, Stephan Menzel & Felix Gunkel, Effect of Cationic Interface Defects on Band Alignment and Contact Resistance in Metal/Oxide Heterojunctions, Advanced Electronic Materials, Vol. 6(1), pp. 1900808 (2020) band engineering,defect formation,ionic charge screening,metal/metal-oxide heterojunctions,oxide interfaces Abstract: Heterojunctions between high-work-function metals and metal oxides typically lead to Schottky-type transport barriers resulting from charge transfer between the neighboring materials. These yield versatile electronic functionality exploited for current rectification, memristive behavior, or photocatalysis. Height, width, and shape of the interfacial transport barrier are strongly affected by charge screening via ionic defects, which are often extremely difficult to probe. The ionic nature of a variable contact resistance in heterojunctions between Nb-doped SrTiO3 (Nb:SrTiO3) and platinum is explored. A control of cationic vacancy defects at the interface is achieved by different annealing procedures in oxidizing and reducing conditions before establishing Pt/Nb:SrTiO3 heterojunctions. Detailed analysis of electronic transport across the heterojunctions reveal significantly varied transport barriers resulting from the cationic defect structure at the interface. These findings are supported by conductive-tip atomic force microscopy and in situ photoemission spectroscopy showing diminished conductivity of the Nb:SrTiO3 surface and the formation of an insulating surface skin layer after oxygenation. At high doping level, oxygen stoichiometry cannot explain the observed behavior. The increased transport barrier height is therefore linked to strontium vacancy defects. The tailored cation disorder yields access to the ionic control of electronic transport in functional oxide heterojunctions. BibTeX: @article{Andra2020, title = {Effect of Cationic Interface Defects on Band Alignment and Contact Resistance in Metal/Oxide Heterojunctions}, author = {Andrä, Michael and Funck, Carsten and Raab, Nicolas and Rose, Marc André and Vorokhta, Mykhailo and Dvorˇák, Filip and Šmíd, Brˇetislav and Matolín, Vladimír and Mueller, David N. and Dittmann, Regina and Waser, Rainer and Menzel, Stephan and Gunkel, Felix}, journal = {Advanced Electronic Materials}, publisher = {Blackwell Publishing Ltd}, volume = {6}, number = {1}, pages = {1900808}, year = {2020}, keywords = {band engineering,defect formation,ionic charge screening,metal/metal-oxide heterojunctions,oxide interfaces}, doi = {10.1002/aelm.201900808}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aelm.201900808}, }  Ansh, Mayank Shrivastava, Jeevesh Kumar, Gaurav Sheoran, Harsha B. Variar, Ravikesh Mishra, Hemanjaneyulu Kuruva, Adil Meersha, Abhishek Mishra & Srinivasan Raghavan, Chalcogen-assisted enhanced atomic orbital interaction at TMD-metal interface and sulfur passivation for overall performance boost of 2-D TMD FETs, IEEE Transactions on Electron Devices, Vol. 67(2), pp. 717--724 (2020) Atomic orbital interaction,MoS2,MoSe2,WS2,WSe2,transition metal dichalcogenides (TMDs) Abstract: Metal-semiconductor interface is a bottleneck for the efficient transport of charge carriers through transition metal dichalcogenide (TMD)-based FETs. Injection of charge carriers across such interfaces is mostly limited by the Schottky barrier at the contacts that must be reduced to achieve highly efficient contacts for carrier injection into the channel. Here, we introduce a universal approach involving dry chemistry to enhance atomic orbital interaction among various TMDs (MoS2, WS2, MoSe2, and WSe2) and metal contacts. Quantum chemistry among TMDs, chalcogens, and metals has been explored using detailed atomistic (DFT and NEGF) simulations, which is then verified using Raman, PL, and XPS investigations. Atomistic investigations revealed lower contact resistance due to the enhanced orbital interaction and unique physics of charge sharing between constituent atoms in TMDs with the introduced chalcogen atoms that are subsequently validated through experiments. In addition to contact engineering, which resulted in contact resistance (extracted via the Y-function method as low as 119 and 59 Ω μm in MoS2 and WS2, respectively), a novel approach to cure/passivate the dangling bonds present at the 2-D TMD channel surface has been demonstrated. While the contact engineering improved the ON-state performance (ION, gm, μ, and RON) of the 2-D TMD FETs by orders of magnitude, chalcogen-based channel passivation was found to improve gate control (IOFF, SS, and VTH) significantly. This resulted in an overall performance boost. The engineered TMD FETs were shown to have performance on par with the best reported until now. BibTeX: @article{Ansh2020, title = {Chalcogen-assisted enhanced atomic orbital interaction at TMD-metal interface and sulfur passivation for overall performance boost of 2-D TMD FETs}, author = {Ansh and Shrivastava, Mayank and Kumar, Jeevesh and Sheoran, Gaurav and Variar, Harsha B. and Mishra, Ravikesh and Kuruva, Hemanjaneyulu and Meersha, Adil and Mishra, Abhishek and Raghavan, Srinivasan}, journal = {IEEE Transactions on Electron Devices}, publisher = {Institute of Electrical and Electronics Engineers Inc.}, volume = {67}, number = {2}, pages = {717--724}, year = {2020}, keywords = {Atomic orbital interaction,MoS2,MoSe2,WS2,WSe2,transition metal dichalcogenides (TMDs)}, doi = {10.1109/TED.2019.2958338}, }  Anu, Anurag Srivastava & Mohd. Shahid Khan, DFT Analysis of Vanadium Tris(Dithiolene)-Based Double-Gated Single-Electron Transistor, Journal of Electronic Materials, pp. 1--9 (2020) Characterization and Evaluation of Materials,Electronics and Microelectronics,Instrumentation,Optical and Electronic Materials,Solid State Physics Abstract: A double-gated single-electron transistor (SET) based on metal–organic complex vanadium tris(dithiolene) has been modelled and investigated for the operation and electrostatics analysis. Density functional theory and non-equilibrium Green's function method have been opted for first-principle calculations. For the enhancement of the electrostatic control in the SET operation, an addition of a second gate to the basic configuration of SET has been implemented. The results of the energy calculations have shown the expected enhanced electrostatic control in the SET operation with the incorporation of the second gate. The total energies are used to calculate ionisation energy, affinity energy and addition energies, and have shown reduced values for the double-gated SET. Total energies are also used to plot charge stability diagrams and energy surface plots for different gate voltages, which depict the improved conduction process. Because of its sensitivity towards the molecule's individual charge states, the resultant double-gated SET can be used as a charge sensor. BibTeX: @article{Anu2020, title = {DFT Analysis of Vanadium Tris(Dithiolene)-Based Double-Gated Single-Electron Transistor}, author = {Anu and Srivastava, Anurag and Khan, Mohd. Shahid}, journal = {Journal of Electronic Materials}, publisher = {Springer Science and Business Media LLC}, pages = {1--9}, year = {2020}, keywords = {Characterization and Evaluation of Materials,Electronics and Microelectronics,Instrumentation,Optical and Electronic Materials,Solid State Physics}, doi = {10.1007/s11664-020-08132-8}, }  Dominik Bauer & Mathieu Luisier, Influence of disorder and surface roughness on the electrical and thermal properties of lithiated silicon nanowires, Journal of Applied Physics, Vol. 127(13), pp. 135101 (2020) Abstract: We use density functional theory and reactive-force-field methods to investigate the electrical and thermal transport properties of long disordered lithiated silicon nanowires. The latter could build the core of future lithium ion batteries with enhanced storage capacity. Due to the amorphous nature of these nanowires, disorder and surface roughness effects inevitably arise, affecting the lithiation process. It is found that the electrical conductivity of the nanowires steadily increases as a function of the lithium concentration, despite the presence of disorder, while the thermal conductivity follows the opposite trend and decreases significantly with reduced heat evacuation capabilities as a consequence. This behavior can be attributed to the influence of Li ions, which on one hand tend to metallize Si nanowires and thus enhance their electron mobility. On the other hand, the random distribution of Li atoms perturbs the phonon propagation through the nanowire, explaining the decrease in thermal conductivity. BibTeX: @article{Bauer2020, title = {Influence of disorder and surface roughness on the electrical and thermal properties of lithiated silicon nanowires}, author = {Bauer, Dominik and Luisier, Mathieu}, journal = {Journal of Applied Physics}, publisher = {American Institute of Physics Inc.}, volume = {127}, number = {13}, pages = {135101}, year = {2020}, doi = {10.1063/5.0002980}, url = {http://aip.scitation.org/doi/10.1063/5.0002980}, }  Amirhossein Bayani, M.R. Ashwin Kishore & Karin Larsson, The influence by substrate morphology on the Rashba band splitting in graphene, Results in Physics, Vol. 17 pp. 103065 (2020) ,BSSE,DFT,Graphene,Hybridization,Rashba effect,Spin components,Spin–orbit coupling,Substrate morphology Abstract: The influence of substrate morphology on the Rashba band splitting at the Dirac point of graphene, has been theoretically investigated. More specifically, the possibility for this splitting to be caused by spin–orbit coupling (with the heavy metal substrate) was of a special interest to study. The model system consisted of a 4H-SiC (0 0 0 1)/graphene interface, with an intercalated metal layer (Ag and Au, respectively). These intercalating metal layers were built with two different types of morphologies; either flat or buckled (with different buckling positions). The results show that depending on the position of the buckled metal atom, the size of the bandgap and band splitting (at the Dirac point of graphene) will either increase (or decrease). Moreover, the enlargement of the buckling size was also shown to affect the electronic properties of graphene (i.e., by increasing the bandgap). The sizes of the bandgaps and band splitting for the different intercalating metals (Ag and Au), were also found to be different. Spin-projected band structures was also implemented in the present study, with the purpose to show the spin-texture of graphene. It was thereby shown that the spins pined to the x and y spin components for most of the cases. BibTeX: @article{Bayani2020, title = {The influence by substrate morphology on the Rashba band splitting in graphene}, author = {Bayani, Amirhossein and Ashwin Kishore, M. R. and Larsson, Karin}, journal = {Results in Physics}, publisher = {Elsevier B.V.}, volume = {17}, pages = {103065}, year = {2020}, keywords = {,BSSE,DFT,Graphene,Hybridization,Rashba effect,Spin components,Spin–orbit coupling,Substrate morphology}, doi = {10.1016/j.rinp.2020.103065}, }  Amirhossein Bayani & Karin Larsson, The morphology of an intercalated Au layer with its effect on the Dirac point of graphene, Scientific Reports, Vol. 10(1), pp. 1--9 (2020) ,Atomistic models,Electronic and spintronic devices,Graphene,Physical chemistry,Theoretical chemistry Abstract: This is a theoretical investigation where Density Functional Theory (DFT) has been used in studying the phenomenon of Au intercalation within the 4H-SiC/graphene interface. The electronic structure of some carefully chosen morphologies of the Au layer has then been of special interest to study. One of these specific Au morphologies is of a more hypothetical nature, whilst the others are, from an experimental point of view, realistic ones. The latter ones were also found to be energetically stable. Band structure calculations showed that intercalated Au layers with morphologies different from a planar Au layer will induce a band gap at the Dirac point of graphene (with up to 174 meV for the morphologies studied in the present work). It should here be mentioned that this bandgap size is four times larger than the energy of thermal motion at room temperature (26 meV). These findings reveal that a wide bandgap at the Dirac point of graphene comes from an inhomogeneous staggered potential on the Au layer, which non-uniformly breaks the sublattice symmetry. The presence of spin-orbit (SO) interactions have also been included in the present study, with the purpose to find out if SO will create a bandgap and/or band splitting of graphene. BibTeX: @article{Bayani2020a, title = {The morphology of an intercalated Au layer with its effect on the Dirac point of graphene}, author = {Bayani, Amirhossein and Larsson, Karin}, journal = {Scientific Reports}, publisher = {Nature Research}, volume = {10}, number = {1}, pages = {1--9}, year = {2020}, keywords = {,Atomistic models,Electronic and spintronic devices,Graphene,Physical chemistry,Theoretical chemistry}, doi = {10.1038/s41598-020-57982-z}, }  Golibjon R. Berdiyorov & Hicham Hamoudi, Doping-Enhanced Current Rectification in Carbon Nanotube-Metal Junctions for Rectenna Applications, ACS Omega, Vol. 5(1), pp. 189--196 (2020) Abstract: Using density functional theory in combination with Green's functional formalism, we study the effect of chemical doping on the electronic transport properties of carbon nanotube (CNT)-metal junctions. Both surface doping (i.e., surface fluorination) and substitutional doping with different dopant atoms (e.g., B, N, and P) are considered. Profound current rectification is obtained for the fluorinated samples, whereas substitutional doping results in only small asymmetry in the current-voltage characteristics of the system despite the smallest differential resistance. The current rectification originates from voltage-dependent charge localization in the system as revealed in our transmission spectrum analysis. We also study the effect of CNT morphology (i.e., tip opining, radius, length, chirality, and multiple walls) on the electronic transport properties of the CNT-metal junction. CNT-insulator-metal junctions are also investigated as a reference to our doped systems. The results show the possibility of creating fluorinated CNT-based diodes for practical nanoelectronic applications, such as rectenna solar cells. BibTeX: @article{Berdiyorov2020, title = {Doping-Enhanced Current Rectification in Carbon Nanotube-Metal Junctions for Rectenna Applications}, author = {Berdiyorov, Golibjon R. and Hamoudi, Hicham}, journal = {ACS Omega}, publisher = {American Chemical Society}, volume = {5}, number = {1}, pages = {189--196}, year = {2020}, doi = {10.1021/acsomega.9b02352}, }  Vishal Bhardwaj, Satyendra Prakash Pal, N.V. Rama Rao & Ratnamala Chatterjee, Structural and magnetic properties of [1 1 0] oriented Co5Zr hard magnetic thin films, Materials Letters, Vol. 260 pp. 126869 (2020) Magnetic materials,Metals and alloys,Thin films Abstract: This letter reports the growth of metastable phase Co5Zr (CZ5) in thin film form using rf-magnetron sputtering without adding a stabilizing element. Thin films show [1 1 0] oriented growth on MgO (1 0 0) single-crystal substrates. X ray diffraction studies along with complementary rocking curve analysis and HRTEM imaging confirm the [1 1 0] oriented growth of films. Evolution of hard magnetic phase is clearly observed in the magnetic force microscopy images for thin film grown at 600 °C with ˜1 μm average domain size. Same sample shows optimum magnetic properties with coercivity (Hc) ˜647Oe, measured for field parallel to [1 1 0]. The M-H loops indicate [1 1 0] as easy axis and [0 0 1] as hard axis with anisotropy energy density (ku) ˜7.8 × 105 erg/cm3 and anisotropic field (HA) ˜3.7 kOe. BibTeX: @article{Bhardwaj2020, title = {Structural and magnetic properties of [1 1 0] oriented Co5Zr hard magnetic thin films}, author = {Bhardwaj, Vishal and Prakash Pal, Satyendra and Rama Rao, N. V. and Chatterjee, Ratnamala}, journal = {Materials Letters}, publisher = {Elsevier B.V.}, volume = {260}, pages = {126869}, year = {2020}, keywords = {Magnetic materials,Metals and alloys,Thin films}, doi = {10.1016/j.matlet.2019.126869}, }  Rinki Bhowmick, Darakhshan Noor, Basundhara Shaw & Sabyasachi Sen, Sulphur Ended Zigzag Boron Carbide Nanoribbon: A Potential Spin Rectifier, SSRN Electronic Journal, (2020) ,MPSH,Spin Rectification,Spintronics Device BibTeX: @article{Bhowmick2020, title = {Sulphur Ended Zigzag Boron Carbide Nanoribbon: A Potential Spin Rectifier}, author = {Bhowmick, Rinki and Noor, Darakhshan and Shaw, Basundhara and Sen, Sabyasachi}, journal = {SSRN Electronic Journal}, publisher = {Elsevier BV}, year = {2020}, keywords = {,MPSH,Spin Rectification,Spintronics Device}, doi = {10.2139/ssrn.3517082}, }  Rinki Bhowmick, Vishal Kashyap, Yachna Raj & Sabyasachi Sen, Two Dimensional Nanosheet of Graphitic Carbon Nitride and Graphene: An Efficient Spin Filter With Robust Negative Differential Resistance Action, SSRN Electronic Journal, (2020) ,BDSIC,Negative differential resistance,Spintronics BibTeX: @article{Bhowmick2020a, title = {Two Dimensional Nanosheet of Graphitic Carbon Nitride and Graphene: An Efficient Spin Filter With Robust Negative Differential Resistance Action}, author = {Bhowmick, Rinki and Kashyap, Vishal and Raj, Yachna and Sen, Sabyasachi}, journal = {SSRN Electronic Journal}, publisher = {Elsevier BV}, year = {2020}, keywords = {,BDSIC,Negative differential resistance,Spintronics}, doi = {10.2139/ssrn.3526726}, }  R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation, Structural Chemistry, Vol. 31(2), pp. 709--717 (2020) ,Charge transfer,Energy gap,Explosive vapors,Graphdiyne,Nanoribbon Abstract: We investigated the capability of graphdiyne nanoribbon (GdNR) to detect the existence of explosive vapors like hexogen or cyclonite, hexamethylene triperoxide diamine (HMTD), and 2,4,6-trinitrotoluene (TNT) using ATK-VNL package. In order to determine the sensing response of GdNR towards these explosive vapors, the geometric firmness of the material is first verified with the assistance of cohesive energy. Then, electronic characteristics like the projected density of states (PDOS) spectrum, band structure, and electron density are examined for both isolated and explosive vapor adsorbed GdNR. Further, adsorption attributes like average energy gap variation, enthalpy adsorption, adsorption energy, and Bader charge transfer are explored for explosive vapor adsorbed GdNR. Moreover, there is a need for rapid detection of explosive vapors using solid-state chemical sensors. The scrutinization of these attributes affirms the employment of GdNR as a chief material in a chemical nanosensor to perceive the availability of the mentioned explosive vapors. BibTeX: @article{Bhuvaneswari2020, title = {Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation}, author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.}, journal = {Structural Chemistry}, publisher = {Springer}, volume = {31}, number = {2}, pages = {709--717}, year = {2020}, keywords = {,Charge transfer,Energy gap,Explosive vapors,Graphdiyne,Nanoribbon}, doi = {10.1007/s11224-019-01456-0}, }  R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli, Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception, Journal of Inorganic and Organometallic Polymers and Materials, pp. 1--13 (2020) ,Band structure,Electron density,Energy gap,Halomethane,Silicane Abstract: Silicane nanosheet (SiNS-hydrogenated version of silicene nanosheet) is employed as a base component in the current study to determine the presence of the halomethanes like fluoromethane, chloromethane, bromomethane, and iodomethane in the environment. The feasibility of the base component to sustain the physical modifications (upon the adsorption of the target vapors) is examined with the help of formation energy. In order to validate our suggestion of utilizing SiNS as a base component to detect halomethanes, electronic characteristics namely the band structure, electron density and projected density of states spectrum and surface assimilating features like the average energy gap variation, surface assimilation energy and Bader charge transfer are computed for pristine and halomethane adsorbed SiNS. The indispensable parameters estimated are compared, and the validity of our suggestion is confirmed in the current report. BibTeX: @article{Bhuvaneswari2020a, title = {Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception}, author = {Bhuvaneswari, R. and Nagarajan, V. and Chandiramouli, R.}, journal = {Journal of Inorganic and Organometallic Polymers and Materials}, publisher = {Springer}, pages = {1--13}, year = {2020}, keywords = {,Band structure,Electron density,Energy gap,Halomethane,Silicane}, doi = {10.1007/s10904-020-01488-8}, }  Baoan Bian, Jingjuan Yang & Jinlei Wei, Width dependent rectifying behavior in Schottky heterojunction based on black phosphorene, Materials Chemistry and Physics, Vol. 239 pp. 122048 (2020) Black phosphorene,Electronic transport,Rectifying behavior,Schottky heterojunction Abstract: Lateral Schottky heterojunctions are designed by metallic black phosphorene with S modified edge and semiconducting black phosphorene with H modified edge. The first principles calculations show asymmetrical current–voltage characteristics for designed devices exhibiting a rectifying behavior. The reduced rectifying ratios are found at the bias from 0.5 V to 1.3 V with the increase of width of black phosphorene nanoribbon. We discuss the width dependent electronic transport through the transmission spectra, density of states and transmission eigenstates. The varied coupling between molecule and electrodes accounts for changed current. It is concluded that the width of black phosphorene nanoribbon influences the electronic transport, and the increased width of black phosphorene nanoribbon reduces the rectifying ratio in black phosphorene based lateral Schottky heterojunction. BibTeX: @article{Bian2020, title = {Width dependent rectifying behavior in Schottky heterojunction based on black phosphorene}, author = {Bian, Baoan and Yang, Jingjuan and Wei, Jinlei}, journal = {Materials Chemistry and Physics}, publisher = {Elsevier Ltd}, volume = {239}, pages = {122048}, year = {2020}, keywords = {Black phosphorene,Electronic transport,Rectifying behavior,Schottky heterojunction}, doi = {10.1016/j.matchemphys.2019.122048}, }  Serkan Caliskan, Structural, Electronic and Adsorption Characteristics of Transition Metal doped TM@C70 Endohedral Fullerenes, Journal of Cluster Science, pp. 1--8 (2020) C70 fullerene,Endohedral fullerenes,First principles,Transition metal Abstract: Structural, electronic and adsorption characteristics of TM@C70 (TM = V, Cr, Mn, Fe, Co, Ni) endohedral fullerenes are addressed by first principles calculations, through density functional theory. A thorough analysis is conducted to explore them employing formation mechanism, adsorption energy and frontier orbitals. The essential role of each TM atom on the C70 fullerene molecule is elucidated by means of stability, charge distribution, frontier orbitals, reactivity definers, energy and induced magnetic moment. It is found that TM@C70 complexes are stable molecules. The analysis on the charge population demonstrates that the direction of charge transfer is toward the C70 cage. HOMO–LUMO energy gap modified by the TM atom is correlated to hardness, softness, electronegativity and electrophilicity index. The catalytic activity and adsorption properties of TM@C70 structures are examined through 4-nitro thiophenol. They exhibit high chemical reactivity and favorable adsorption, indicating that the TM@C70 molecules are plausible in catalytic studies. BibTeX: @article{Caliskan2020, title = {Structural, Electronic and Adsorption Characteristics of Transition Metal doped TM@C70 Endohedral Fullerenes}, author = {Caliskan, Serkan}, journal = {Journal of Cluster Science}, publisher = {Springer}, pages = {1--8}, year = {2020}, keywords = {C70 fullerene,Endohedral fullerenes,First principles,Transition metal}, doi = {10.1007/s10876-020-01762-2}, }  Wei Cao, Mengqi Huang, Chao Hui Yeh, Kamyar Parto & Kaustav Banerjee, Impact of Transport Anisotropy on the Performance of van der Waals Materials-Based Electron Devices, IEEE Transactions on Electron Devices, Vol. 67(3), pp. 1310--1316 (2020) ,2-D materials,diode,display electronics,edge-contact,field-effect transistors (FETs),intercalation doping,mobility,thin-film transistors (TFTs),transport anisotropy,van der Waals (vdW) materials Abstract: Layered van der Waals (vdW) semiconductors have emerged as preferred materials for building next-generation electronic devices, such as diodes and field-effect transistors (FETs), because of their capability of providing high mobility at the nanometer-scale thickness, as well as their flexibility and pristine interfaces. However, the inherent 'vdW gaps' in these materials lead to much larger cross-plane resistivity, with respect to in-plane resistivity, thereby forming intriguing transport anisotropy. In this article, using extensive numerical simulations, it is found that this anisotropy introduces anomalous current transport behavior in vdW-based electron devices in which the current conducts in both the in-plane and cross-plane directions, including stacked heterojunction diodes and thin-film transistors (TFTs). Our study reveals for the first time that transport anisotropy degrades the performance of these devices, especially when devices are scaled (textless 0.6 μm) and/or relatively thicker materials (textgreater4 nm) are used. Potential solutions to alleviate degradation are discussed as well. BibTeX: @article{Cao2020, title = {Impact of Transport Anisotropy on the Performance of van der Waals Materials-Based Electron Devices}, author = {Cao, Wei and Huang, Mengqi and Yeh, Chao Hui and Parto, Kamyar and Banerjee, Kaustav}, journal = {IEEE Transactions on Electron Devices}, publisher = {Institute of Electrical and Electronics Engineers Inc.}, volume = {67}, number = {3}, pages = {1310--1316}, year = {2020}, keywords = {,2-D materials,diode,display electronics,edge-contact,field-effect transistors (FETs),intercalation doping,mobility,thin-film transistors (TFTs),transport anisotropy,van der Waals (vdW) materials}, doi = {10.1109/TED.2020.2970394}, }  Santhia Carmel, Sriram Subramanian, Ramesh Rathinam & Arkaprava Bhattacharyya, Twisted monolayer black phosphorus nanoribbbons: Tunable electronic and optical properties, Journal of Applied Physics, Vol. 127(9), pp. 094303 (2020) Abstract: Using density functional theory with meta generalized gradient approximation functional, we investigate scalable electronic and optical properties in twisted hydrogen passivated monolayer black phosphorus nanoribbons (PNRs) by twisting around a specified axis while varying the twisting angle up to 5 °. We found that after twisting, the electronic tunability is significant for Armchair configuration of PNR (APNR). We have observed that the bandgap variation of H-passivated APNR upon twisting attains a maximum change of 132 meV per degree twist, and the twisted APNR bandgap is close to the bandgap of oxygen passivated non-twisted ones. Similarly, optical properties of APNR vary significantly upon twisting, which was confirmed by analyzing absorption spectra and optical bandgap. The extended spectral region in twisted APNR, which broadens from the mid-infra-red to the visible region, approaches the oxygenated effect. This tunability of electronic bandgaps and optical properties would ameliorate PNR based optoelectronic devices. BibTeX: @article{Carmel2020, title = {Twisted monolayer black phosphorus nanoribbbons: Tunable electronic and optical properties}, author = {Carmel, Santhia and Subramanian, Sriram and Rathinam, Ramesh and Bhattacharyya, Arkaprava}, journal = {Journal of Applied Physics}, publisher = {American Institute of Physics Inc.}, volume = {127}, number = {9}, pages = {094303}, year = {2020}, doi = {10.1063/1.5138704}, url = {http://aip.scitation.org/doi/10.1063/1.5138704}, }  Sraja Chauhan & Ajay Singh Verma, First Principles Calculations of Carbon-Nanotube and Boron-Nanotube Based Single Electron Transistors, East European Journal of Physics, (1), pp. 66--74 (2020) Boron Nanotube,Carbon Nanotube,Electron Affinity,Electron Transistor,Ionization Energy,Single Abstract: Low power consumption, small device size and better controlled onto the charge carriers are the factors, that made Single-electron transistor (SET) a suitable candidate for molecular electronics; yet there are some improvements that can be done in order to use it practically. The single electron transistor (SET) operates through the tunnelling of electron via two tunnel junctions. Choosing a suitable island material plays a key role in the tunnelling of electron through the tunnel junctions. In the present work, the First principle calculations of carbon-nanotube and boron-nanotube based Single-Electron Transistors have been performed. The three types of configurations of nanotubes i.e. zigzag (5,0), armchair (3,3) and chiral (4,2), of the smallest possible diameter (approximately 4A ),have been used. The calculations have been carried out using Atomistic toolkit (ATK-VNL) simulation package which is a density functional theory (DFT) based package. In the present work, local density approximations (LDA) as well as generalized gradient approximation(GGA) have been used to demonstrate the properties of nanotubes-based SET. These approaches have been implemented for a nanotube that is lying just above the gate dielectric. On the either side of the dielectric the electrodes are present, source in the left and drain in the right. The metallic electrodes made of gold (W=5.28eV) and the dielectric material of the dielectric constant have been used. The charging energies and additional energies of both types of nanotubes-based SET in the isolated as well as in the electrostatic environment have been calculated using the approximations. The calculated values of the charging energies in the electrostatic environment have been found to be less than the charging energies in isolated configuration that shows the renormalization of molecular energy levels. Variations of total energies against gate voltages and Charge stability diagrams (CSD) have been discussed. BibTeX: @article{Chauhan2020, title = {First Principles Calculations of Carbon-Nanotube and Boron-Nanotube Based Single Electron Transistors}, author = {Chauhan, Sraja and Verma, Ajay Singh}, journal = {East European Journal of Physics}, publisher = {V. N. Karazin Kharkiv National University}, number = {1}, pages = {66--74}, year = {2020}, keywords = {Boron Nanotube,Carbon Nanotube,Electron Affinity,Electron Transistor,Ionization Energy,Single}, doi = {10.26565/2312-4334-2020-1-05}, }  Rashmi Chawla, Poonam Singhal & Amit Kumar Garg, A 10 nm Asymmetric Graphene–Rhenium Disulfide Field‐Effect Transistor for High‐Speed Application, physica status solidi (a), Vol. 217(2), pp. 1900450 (2020) field-effect transistors,graphene,rhenium disulfide,subthreshold swing Abstract: Field-effect transistor devices with exfoliated 2D materials are potent in various optical and electronics applications including photodetectors, valleytronics, spintronic, circuits, memory, and optical modulators. However, these devices endure limited gate control, low carrier mobility, and high operating voltage. This study introduces a new asymmetric graphene–rhenium disulfide heterojunction Schottky barrier metal–oxide–semiconductor field-effect transistor engineered with high graphene carrier mobility and high rhenium disulfide Ion–off ratio in a 10 nm channel-length device. The proposed device has better gate control ability, Ion–off ratio of 106, high carrier mobility (87.44 cm2 V−1 s−1), and low subthreshold swing of 43.12 mV dec−1 in the subthreshold region at 0.05 V applied drain voltage. The significant reduction in subthreshold swing at low voltage opens a suite of high-switching-speed low-powered nanologic applications for the upcoming Internet-of-Things era. The material properties of graphene–rhenium disulfide heterojunctions are derived using an ab initio quantum transport simulation tool. BibTeX: @article{Chawla2020, title = {A 10 nm Asymmetric Graphene–Rhenium Disulfide Field‐Effect Transistor for High‐Speed Application}, author = {Chawla, Rashmi and Singhal, Poonam and Garg, Amit Kumar}, journal = {physica status solidi (a)}, publisher = {Wiley-VCH Verlag}, volume = {217}, number = {2}, pages = {1900450}, year = {2020}, keywords = {field-effect transistors,graphene,rhenium disulfide,subthreshold swing}, doi = {10.1002/pssa.201900450}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201900450}, }  Jianhui Chen, Shuchang Cai, Rui Xiong, Baisheng Sa, Cuilian Wen, Bo Wu & Zhimei Sun, High-performance III-VI monolayer transistors for flexible devices, Physical Chemistry Chemical Physics, Vol. 22(13), pp. 7039--7047 (2020) Abstract: Group III-VI family MX (M = Ga and In, and X = S, Se, and Te) monolayers have attracted global interest for their potential applications in electronic devices due to their unexpectedly high carrier mobility. Herein, via density functional theory calculations as well as ab initio quantum transport simulations, we investigated the performance limits of MX monolayer metal oxide semiconductor field-effect transistors (MOSFETs) at the sub-10 nm scale. Our results highlighted that the MX monolayers possessed good structural stability and mechanical isotropy with large ultimate strains and low Young's modulus, which are intensely anticipated in the next-generation flexible devices. More importantly, the MX monolayer MOSFETs show excellent device performance under optimal schemes. The on-state current, delay time, and power dissipation of the MX monolayer MOSFETs satisfy the International Technology Roadmap for Semiconductors (ITRS) 2013 requirements for high-performance devices. Interestingly, the sub-threshold swings were in a very low range from 68 mV dec-1 to 108 mV dec-1, which indicated the favorable gate control ability for fast switching. Therefore, we believe that our findings shed light on the design and application of MX monolayer-based MOSFETs in next-generation flexible electronic devices. BibTeX: @article{Chen2020, title = {High-performance III-VI monolayer transistors for flexible devices}, author = {Chen, Jianhui and Cai, Shuchang and Xiong, Rui and Sa, Baisheng and Wen, Cuilian and Wu, Bo and Sun, Zhimei}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry}, volume = {22}, number = {13}, pages = {7039--7047}, year = {2020}, doi = {10.1039/d0cp00578a}, }  Xing Qian Cui, Zhi Qiang Fan, Liu Ying Nie & Zhen Hua Zhang, Controlling the electronic transport property of a molecular organic device by the heavy metal atomic manipulation, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 116 pp. 113732 (2020) Abstract: Using nonequilibrium Green's function combined with density functional theory, we investigate the transport properties of a single perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) molecular device before and after adsorbing single heavy metal atoms Ni, Pd, Cd, Cu, Zn, and Ag. We find that the adsorption of a single Ni or Pd atom has a slight modulation on the I–V characteristic of the junction. However, the adsorptions of a single Cd, Cu, Zn, and Ag atom can shift the transmission spectra of the junctions obviously leading to the large decrease in the conductance. The results of this study have certain guiding significance for the practical preparation of heavy metal atom sensors for organic molecules in the future. BibTeX: @article{Cui2020, title = {Controlling the electronic transport property of a molecular organic device by the heavy metal atomic manipulation}, author = {Cui, Xing Qian and Fan, Zhi Qiang and Nie, Liu Ying and Zhang, Zhen Hua}, journal = {Physica E: Low-Dimensional Systems and Nanostructures}, publisher = {Elsevier B.V.}, volume = {116}, pages = {113732}, year = {2020}, doi = {10.1016/j.physe.2019.113732}, }  Biswapriyo Das, Diptiman Sen & Santanu Mahapatra, Tuneable quantum spin Hall states in confined 1T' transition metal dichalcogenides, Scientific Reports, Vol. 10(1), pp. 1--13 (2020) ,Applied physics,Condensed,Quantum physics,Theoretical physics,matter physics Abstract: Investigation of quantum spin Hall states in 1T' phase of the monolayer transition metal dichalcogenides has recently attracted the attention for its potential in nanoelectronic applications. While most of the theoretical findings in this regard deal with infinitely periodic crystal structures, here we employ density functional theory calculations and k. p Hamiltonian based continuum model to unveil the bandgap opening in the edge-state spectrum of finite width molybdenum disulphide, molybdenum diselenide, tungsten disulphide and tungsten diselenide. We show that the application of a perpendicular electric field simultaneously modulates the band gaps of bulk and edge-states. We further observe that tungsten diselenide undergoes a semi-metallic intermediate state during the phase transition from topological to normal insulator. The tuneable edge conductance, as obtained from the Landauer-Büttiker formalism, exhibits a monotonous increasing trend with applied electric field for deca-nanometer molybdenum disulphide, whereas the trend is opposite for other cases. BibTeX: @article{Das2020, title = {Tuneable quantum spin Hall states in confined 1T' transition metal dichalcogenides}, author = {Das, Biswapriyo and Sen, Diptiman and Mahapatra, Santanu}, journal = {Scientific Reports}, publisher = {Nature Research}, volume = {10}, number = {1}, pages = {1--13}, year = {2020}, keywords = {,Applied physics,Condensed,Quantum physics,Theoretical physics,matter physics}, doi = {10.1038/s41598-020-63450-5}, }  Anna Dettlaff, Robert Bogdanowicz, Pawel Jakobczyk, Michal Sobaszek, Mateusz Ficek, Barlomiej Dec, Aneta Luczkiewicz, Mateusz Szala, Jacek Wojtas & Tadeusz Ossowski, Electrochemical detection of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole on boron-doped diamond/graphene nanowall electrodes, IEEE Sensors Journal, pp. 1--1 (2020) Abstract: We present a promising approach to the electroanalytical detection of a specific nitroaromatic explosive in landfill leachates (LLs) that originated from a municipal solid waste plant. The paper is focused but not limited to the sensing of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole (TNBI) using differential pulse voltammetry and cyclic voltammetry. Highly electroactive nanocarbon was applied to determine low concentrations of the analyte in the complex interfering matrix as leachate samples. The mechanism of nitro- group reduction is attributed to the sensing effect, as revealed in the voltammograms of TNBI. The developed sensor model has two linear regions extending from 0.02 ppm to 1.4 ppm and from 2 ppm to 16 ppm resulting from adsorption and diffusion-controlled processes, respectively. The limit of detection was as low as 0.52 ppm (1.66 μM L-1) thanks to the electrochemical performance of the joint effect of the diamond/graphene composite nanowall surface. BibTeX: @article{Dettlaff2020, title = {Electrochemical detection of 4,4',5,5'-tetranitro-1H,1'H-2,2'-biimidazole on boron-doped diamond/graphene nanowall electrodes}, author = {Dettlaff, Anna and Bogdanowicz, Robert and Jakobczyk, Pawel and Sobaszek, Michal and Ficek, Mateusz and Dec, Barlomiej and Luczkiewicz, Aneta and Szala, Mateusz and Wojtas, Jacek and Ossowski, Tadeusz}, journal = {IEEE Sensors Journal}, publisher = {Institute of Electrical and Electronics Engineers (IEEE)}, pages = {1--1}, year = {2020}, doi = {10.1109/jsen.2020.2973451}, url = {https://ieeexplore.ieee.org/document/8995542/}, }  Yu Ding, Yan Gu, Guofeng Yang, Xiumei Zhang, Rui Sun, Zhicheng Dai, Naiyan Lu, Yueke Wang, Bin Hua, Xianfeng Ni, Qian Fan & Xing Gu, Electronic and optical properties of InN-MTe2(M=Mo, W) heterostructures from first-principles, Materials Science in Semiconductor Processing, Vol. 114 pp. 105067 (2020) Density functional theory,Heterostructures,Monolayer InN,Spin orbital coupling Abstract: Heterostructures based on two-dimensional (2D) materials with tunable electronic and optical properties provide new chances for electronic and optoelectronic devices. Here we perform a comprehensive study on the electronic and optical properties of small-lattice-mismatched InN-MTe2 (M = Mo, W) heterobilayers by first-principles based on density functional theory (DFT) with van der Waals corrections. The results demonstrate that the most stable stacking models of InN–MoTe2 and InN–WTe2 heterostructures are the same. Additionally, the band structures of InN-MTe2 heterostructures are systematically explored with the consideration of spin-orbit coupling (SOC) effect. Analysis of the dielectric function and absorption coefficient of InN–MoTe2/WTe2 heterostructures show the enhanced response to UV and visible light compared to their individual InN, MoTe2, and WTe2 monolayers. In particular, electronic characteristics and structural stability can be modulated by changing the direction and intensity of an external electric field. The application of biaxial strain to InN–MoTe2/WTe2 not only able to tune the band gaps, but also change the light absorption performance. These findings provide new prospects for optoelectronic devices based on InN-MTe2 heterostructures. BibTeX: @article{Ding2020, title = {Electronic and optical properties of InN-MTe2(M=Mo, W) heterostructures from first-principles}, author = {Ding, Yu and Gu, Yan and Yang, Guofeng and Zhang, Xiumei and Sun, Rui and Dai, Zhicheng and Lu, Naiyan and Wang, Yueke and Hua, Bin and Ni, Xianfeng and Fan, Qian and Gu, Xing}, journal = {Materials Science in Semiconductor Processing}, publisher = {Elsevier Ltd}, volume = {114}, pages = {105067}, year = {2020}, keywords = {Density functional theory,Heterostructures,Monolayer InN,Spin orbital coupling}, doi = {10.1016/j.mssp.2020.105067}, }  Hemant Dixit, Sudarshan Narayanan, Bert Pfefferling & Johannes Mueller, Optimization of the interconnect resistance contribution for STT-MRAM technology, Microelectronics Journal, Vol. 95 pp. 104663 (2020) ,Interconnects,STT-MRAM,TMR,VIA Abstract: STT-MRAM has emerged as versatile memory technology, capable of serving a broad range of memory applications. A key figure of merit for the STT-MRAM device is the tunneling magnetoresistance ratio (TMR), which distinguishes between the high resistance (“Off”) and low resistance (“On”) state. In an Integrated Circuit (IC), the MRAM device is fabricated in back-end-of-line process and is powered using a MRAM Vertical Interconnect Access (M-VIA) structure. The series resistance from M-VIA structure, however, adversely impacts the TMR reducing the sense margin. Thus, to improve the TMR/sense margin of MRAM device, reduction of series M-VIA resistance is necessary. We present a combination of ab-initio & TCAD simulations to estimate the M-VIA resistance contributions. Advanced interconnect metals, which include Co, Ru and W, are studied with TiN as barrier metal. The role of barrier metal and geometry is systematically investigated. These simulations provide potential pathways to reduce the M-VIA resistance contributions, allowing for a high density MRAM array. BibTeX: @article{Dixit2020, title = {Optimization of the interconnect resistance contribution for STT-MRAM technology}, author = {Dixit, Hemant and Narayanan, Sudarshan and Pfefferling, Bert and Mueller, Johannes}, journal = {Microelectronics Journal}, publisher = {Elsevier Ltd}, volume = {95}, pages = {104663}, year = {2020}, keywords = {,Interconnects,STT-MRAM,TMR,VIA}, doi = {10.1016/j.mejo.2019.104663}, }  Kapildeb Dolui, Marko D. Petrović, Klaus Zollner, Petr Plecháč, Jaroslav Fabian & Branislav K. Nikolić, Proximity Spin-Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI3, Nano letters, Vol. 20(4), pp. 2288--2295 (2020) ,2D magnetic materials,first-principles quantum transport,spintronics,spin−orbit torque,van der Waals heterostructures Abstract: The recently discovered two-dimensional magnetic insulator CrI3 is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk but an antiferromagnet in bilayer form, with its magnetic ordering amenable to external manipulations. Using the first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of the bilayer-CrI3/monolayer-TaSe2 van der Waals (vdW) heterostructure will induce spin-orbit torque and thereby drive the dynamics of magnetization on the first monolayer of CrI3 in direct contact with TaSe2. By combining the calculated complex angular dependence of spin-orbit torque with the Landau-Lifshitz-Gilbert equation for classical dynamics of magnetization, we demonstrate that current pulses can switch the direction of magnetization on the first monolayer to become parallel to that of the second monolayer, thereby converting CrI3 from antiferromagnet to ferromagnet while not requiring any external magnetic field. We explain the mechanism of this reversible current-driven nonequilibrium phase transition by showing that first monolayer of CrI3 carries current due to evanescent wave functions injected by metallic transition metal dichalcogenide TaSe2, while concurrently acquiring strong spin-orbit coupling via such a proximity effect, whereas the second monolayer of CrI3 remains insulating. The transition can be detected by passing vertical read current through the vdW heterostructure, encapsulated by a bilayer of hexagonal boron nitride and sandwiched between graphite electrodes, where we find a tunneling magnetoresistance of ≃240%. BibTeX: @article{Dolui2020, title = {Proximity Spin-Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI3}, author = {Dolui, Kapildeb and Petrović, Marko D. and Zollner, Klaus and Plecháč, Petr and Fabian, Jaroslav and Nikolić, Branislav K.}, journal = {Nano letters}, publisher = {NLM (Medline)}, volume = {20}, number = {4}, pages = {2288--2295}, year = {2020}, keywords = {,2D magnetic materials,first-principles quantum transport,spintronics,spin−orbit torque,van der Waals heterostructures}, doi = {10.1021/acs.nanolett.9b04556}, }  Mi Mi Dong, Guang Ping Zhang, Zi Qun Wang, Zong Liang Li, Ming Lang Wang, Chuan Kui Wang & Xiao Xiao Fu, Pervasive Ohmic contacts of monolayer 4-hT2 graphdiyne transistors, Nanotechnology, Vol. 31(22), pp. 225705 (2020) Abstract: Monolayer (ML) graphdiyne, a two-dimensional semiconductor with appropriate band gap and high carrier mobility, is a promising candidate for channel material in field effect transistors (FETs). Using density functional theory combined with non-equilibrium Green's function method, we systematically investigate the contact and transport properties of graphdiyne FETs with various electrodes, including metals (Cu, Au, Ni, Al and Ag) and MXenes (Cr2C, Ta2C and V2C). Strong interaction can be found between ML graphdiyne and the Cu, Ni and MXenes electrodes with indistinguishable band structure of ML graphdiyne, while weak or medium interaction exists in the contacts of ML graphdiyne and the Au, Al and Ag electrodes where the band structure of ML graphdiyne remains intact. Despite the different contact interactions, Ohmic contacts are generated with all considered electrode materials owing to the weak Fermi level pinning of graphdiyne. The linear I-V characteristic curve verifies the Ohmic contact between Au electrode and graphdiyne ultimately. The theoretically calculated Schottky barrier heights of graphdiyne with Cu electrode are consistent with the available experimental data. Our calculation suggests that graphdiyne is an excellent channel material of FETs forming desired Ohmic contacts with wide-ranging electrodes and thus is promising to fabricate high performance FETs. BibTeX: @article{Dong2020, title = {Pervasive Ohmic contacts of monolayer 4-hT2 graphdiyne transistors}, author = {Dong, Mi Mi and Zhang, Guang Ping and Wang, Zi Qun and Li, Zong Liang and Wang, Ming Lang and Wang, Chuan Kui and Fu, Xiao Xiao}, journal = {Nanotechnology}, publisher = {IOP Publishing}, volume = {31}, number = {22}, pages = {225705}, year = {2020}, doi = {10.1088/1361-6528/ab713c}, }  Prabhat Kumar Dubey, Nivasan Yogeswaran, Fengyuan Liu, Anastasios Vilouras, Brajesh Kumar Kaushik & Ravinder Dahiya, Monolayer MoSe₂-Based Tunneling Field Effect Transistor for Ultrasensitive Strain Sensing, IEEE Transactions on Electron Devices, pp. 1--7 (2020) ,Capacitive sensors,Performance evaluation,Photonic band gap,Strain,TFETs,Tunneling Abstract: This article presents a detailed investigation of the impact of mechanical strain on transition metal dichalcogenide (TMD) material-based tunneling field-effect transistor (TFET). First, the impact of mechanical strain on material parameters of MoSe 2 is calculated using the first principle of density functional theory (DFT) under meta-generalized gradient approximation (MGGA). The device performance of the TMD TFET has been studied by solving the self-consistent 3-D Poisson and Schrodinger equations in nonequilibrium Green's function (NEGF) framework. The results demonstrate that both $Ibackslashscriptscriptstyle backslashrm ON$ and $Ibackslashscriptscriptstyle backslashrm OFF$ increase with uniaxial tensile strain, however the change in $Ibackslashscriptscriptstyle backslashrm ON/Ibackslashscriptscriptstyle backslashrm OFF$ ratio remains small. This strain-dependent performance change in TMD TFET has been utilized to design an ultrasensitive strain sensor. The device shows a sensitivity ( $backslashDelta Ibackslashtext DS/Ibackslashtext DS$ ) of 3.61 for a strain of 2%. Due to the high sensitivity to the strain, these results show the potential of using MoSe 2 TFET as a flexible strain sensor. Furthermore, the strained TFET is analyzed for backend circuit performance. It is observed that the speed and energy efficiency of ten-stage inverter chain based on controlled strain improve substantially in comparison to unstrained TFETs. BibTeX: @article{Dubey2020, title = {Monolayer MoSe₂-Based Tunneling Field Effect Transistor for Ultrasensitive Strain Sensing}, author = {Dubey, Prabhat Kumar and Yogeswaran, Nivasan and Liu, Fengyuan and Vilouras, Anastasios and Kaushik, Brajesh Kumar and Dahiya, Ravinder}, journal = {IEEE Transactions on Electron Devices}, publisher = {Institute of Electrical and Electronics Engineers (IEEE)}, pages = {1--7}, year = {2020}, keywords = {,Capacitive sensors,Performance evaluation,Photonic band gap,Strain,TFETs,Tunneling}, doi = {10.1109/ted.2020.2982732}, }  Diana Dulić, Alfredo Rates, Edison Castro, Jacqueline Labra-Muñoz, Daniel Aravena, Alvaro Etcheverry-Berrios, Daniel Riba-López, Eliseo Ruiz, Núria Aliaga-Alcalde, Monica Soler, Luis Echegoyen & Herre S.J. Van Der Zant, Single-Molecule Transport of Fullerene-Based Curcuminoids, Journal of Physical Chemistry C, Vol. 124(4), pp. 2698--2704 (2020) Abstract: We present experimental and theoretical studies of single-molecule conductance through nonplanar fullerocurcuminoid molecular dyads in ambient conditions using the mechanically controllable break junction technique. We show that molecular dyads with bare fullerenes form configurations with conductance features related to different transport channels within the molecules, as identified with filtering and clustering methods. The primary channel corresponds to charge transport through the methylthio-terminated backbone. Additional low-conductance channels involve one backbone side and the fullerene. In fullerenes with four additional equatorial diethyl malonate groups attached to them, the latter transport pathway is blocked. Density functional theory calculations corroborate the experimental observations. In combination with nonequilibrium green functions, the conductance values of the fullerocurcuminoid backbones are found to be similar to those of a planar curcuminoid molecule without a fullerene attached. In the nonplanar fullerocurcuminoid systems, the highest-conductance peak occurs partly through space, compensating for the charge delocalization loss present in the curcuminoid system. BibTeX: @article{Dulic2020, title = {Single-Molecule Transport of Fullerene-Based Curcuminoids}, author = {Dulić, Diana and Rates, Alfredo and Castro, Edison and Labra-Muñoz, Jacqueline and Aravena, Daniel and Etcheverry-Berrios, Alvaro and Riba-López, Daniel and Ruiz, Eliseo and Aliaga-Alcalde, Núria and Soler, Monica and Echegoyen, Luis and Van Der Zant, Herre S.J.}, journal = {Journal of Physical Chemistry C}, publisher = {American Chemical Society}, volume = {124}, number = {4}, pages = {2698--2704}, year = {2020}, doi = {10.1021/acs.jpcc.9b10166}, }  Sheng-Ting Fan, Yun-Wen Chen & C.W. Liu, Strain effect on the stability in ferroelectric HfO 2 simulated by first-principles calculations, Journal of Physics D: Applied Physics, Vol. 53(23), pp. 23LT01 (2020) Abstract: The strain effect on the phase stability of bulk HfO2 is theoretically investigated with the density functional calculations. The origin of the ferroelectric (FE) characteristic in HfO2 is considered to be the formation of a non-centrosymmetric polar orthorhombic (PO) phase. The centrosymmetric nonpolar orthorhombic (O) phase is an antiferroelectric (AFE) structure, which has a smaller energy than PO-phase at unstrained condition. Applied biaxial strain can manipulate the relative stability among phases and also the ferroelectricity. Compressive strain is favored to transform HfO2 from monoclinic to PO-phase. The PO-phase HfO2 possesses the ferroelectricity with the remnant polarization of 66 µC/cm2 and the energy barrier of 70 meV/atom for the polarization switching from up to down. Tensile strain is found out to raise the relative energy of AFE state with respect to FE state. Furthermore, the Al doping in HfO2 could lower the energy barrier for polarization switching and also enhance the population of PO-phase. BibTeX: @article{Fan2020, title = {Strain effect on the stability in ferroelectric HfO 2 simulated by first-principles calculations}, author = {Fan, Sheng-Ting and Chen, Yun-Wen and Liu, C W}, journal = {Journal of Physics D: Applied Physics}, publisher = {IOP Publishing}, volume = {53}, number = {23}, pages = {23LT01}, year = {2020}, doi = {10.1088/1361-6463/ab7fd4}, }  Sadegh Ghaderzadeh, Mahdi Ghorbani-Asl, Silvan Kretschmer, Gregor Hlawacek & Arkady V. Krasheninnikov, Channeling effects in gold nanoclusters under He ion irradiation: Insights from molecular dynamics simulations, Nanotechnology, Vol. 31(3), (2020) Channeling,Gold nanostructures,Helium ion microscope,Ion irradiation,Sputtering-yield Abstract: The interpretation of helium ion microscopy (HIM) images of crystalline metal clusters requires microscopic understanding of the effects of He ion irradiation on the system, including energy deposition and associated heating, as well as channeling patterns. While channeling in bulk metals has been studied at length, there is no quantitative data for small clusters. We carry out molecular dynamics simulations to investigate the behavior of gold nanoparticles with diameters of 5-15 nm under 30 keV He ion irradiation. We show that impacts of the ions can give rise to substantial heating of the clusters through deposition of energy into electronic degrees of freedom, but it does not affect channeling, as clusters cool down between consecutive impact of the ions under typical imaging conditions. At the same time, high temperatures and small cluster sizes should give rise to fast annealing of defects so that the system remains crystalline. Our results show that ion-channeling occurs not only in the principal low-index, but also in the intermediate directions. The strengths of different channels are specified, and their correlations with sputtering-yield and damage production is discussed, along with size-dependence of these properties. The effects of planar defects, such as stacking faults on channeling were also investigated. Finally, we discuss the implications of our results for the analysis of HIM images of metal clusters. BibTeX: @article{Ghaderzadeh2020, title = {Channeling effects in gold nanoclusters under He ion irradiation: Insights from molecular dynamics simulations}, author = {Ghaderzadeh, Sadegh and Ghorbani-Asl, Mahdi and Kretschmer, Silvan and Hlawacek, Gregor and Krasheninnikov, Arkady V}, journal = {Nanotechnology}, volume = {31}, number = {3}, year = {2020}, keywords = {Channeling,Gold nanostructures,Helium ion microscope,Ion irradiation,Sputtering-yield}, doi = {10.1088/1361-6528/ab4847}, url = {https://doi.org/10.1088/1361-6528/ab4847}, }  Caixia Guo, Tianxing Wang, Congxin Xia, Fang Wang & Yufang Liu, Tunable transport characteristics of armchair phosphorene nanoribbons based three-terminal devices by the channel length and gate dielectrics, Journal of Physics D: Applied Physics, (2020) ArseneneStone-wales defectFirst-principle studySO2 Abstract: Reported here is a first-principle study of the adsorption of four SF6 decomposition products on pristine arsenene and arsenene with Stone-Wales defects (SW). The results revealed that pristine arsenene exhibited high sensitivity and selectivity to SO2, and Stone-Wales defects enhanced the SO2-sensing performance. The presence of ambient O2, H2O, and SF6 only slightly affected the adsorption on both pristine and SW arsenene. We also investigated the effect of biaxial strain and an external electric field on the SO2 detection of SW arsenene. The SO2 adsorption strength on SW arsenene was drastically enhanced or weakened, depending on the direction of the electric field, which is desirable for realizing the ultra-sensitive adsorption and desorption of SO2. BibTeX: @article{Guo2020, title = {Tunable transport characteristics of armchair phosphorene nanoribbons based three-terminal devices by the channel length and gate dielectrics}, author = {Guo, Caixia and Wang, Tianxing and Xia, Congxin and Wang, Fang and Liu, Yufang}, journal = {Journal of Physics D: Applied Physics}, publisher = {IOP Publishing}, year = {2020}, keywords = {ArseneneStone-wales defectFirst-principle studySO2}, doi = {10.1088/1361-6463/ab866f}, }  Qiubo Guo, Shuang Li, Xuejun Liu, Haochen Lu, Xiaoqing Chang, Hongshen Zhang, Xiaohui Zhu, Qiuying Xia, Chenglin Yan & Hui Xia, Ultrastable Sodium–Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier, Advanced Science, pp. 1903246 (2020) insoluble polysulfides,low self‐discharge,room‐temperature sodium,sulfur batteries,ultramicropores,ultramicroporous coffee carbon Abstract: The formation of the soluble polysulfides (Na2Sn, 4 ≤ n ≤ 8) causes poor cycling performance for room temperature sodium–sulfur (RT Na–S) batteries. Moreover, the formation of insoluble polysulfides (Na2Sn, 2 ≤ n textless 4) can slow down the reaction kinetics and terminate the discharge reaction before it reaches the final product. In this work, coffee residue derived activated ultramicroporous coffee carbon (ACC) material loading with small sulfur molecules (S2–4) as cathode material for RT Na–S batteries is reported. The first principle calculations indicate the space confinement of the slit ultramicropores can effectively suppress the formation of polysulfides (Na2Sn, 2 ≤ n ≤ 8). Combining with in situ UV/vis spectroscopy measurements, one-step reaction RT Na–S batteries with Na2S as the only and final discharge product without polysulfides formation are demonstrated. As a result, the ultramicroporous carbon loaded with 40 wt% sulfur delivers a high reversible specific capacity of 1492 mAh g−1 at 0.1 C (1 C = 1675 mA g−1). When cycled at 1 C rate, the carbon–sulfur composite electrode exhibits almost no capacity fading after 2000 cycles with 100% coulombic efficiency, revealing excellent cycling stability and reversibility. The superb cycling stability and rate performance demonstrate ultramicropore confinement can be an effective strategy to develop high performance cathode for RT Na–S batteries. BibTeX: @article{Guo2020a, title = {Ultrastable Sodium–Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier}, author = {Guo, Qiubo and Li, Shuang and Liu, Xuejun and Lu, Haochen and Chang, Xiaoqing and Zhang, Hongshen and Zhu, Xiaohui and Xia, Qiuying and Yan, Chenglin and Xia, Hui}, journal = {Advanced Science}, publisher = {John Wiley & Sons, Ltd}, pages = {1903246}, year = {2020}, keywords = {insoluble polysulfides,low self‐discharge,room‐temperature sodium,sulfur batteries,ultramicropores,ultramicroporous coffee carbon}, doi = {10.1002/advs.201903246}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201903246}, }  J.N. Han, Zhenhua Zhang, Zhiqiang Fan & R.L. Zhou, Magneto-electronics, transport properties and tuning effects of arsenene armchair nanotubes doped with transition metal atoms, Nanotechnology, (2020) Abstract: Recently, the arsenic monolayer has been successfully fabricated by micromechanical stripping. However, it is a non-magnetic semiconductor, including its derivatives. Here, we theoretically explore how to induce magnetism for arsenene armchair nanotubes (AsANTs) with a low-concentration TM (TM=Co, Y, Rh, Ni, Mo, Ru) atom doping, especially focusing on their structural stability, magneto-electronic property, carrier mobility, and the strain effects. The high stability of these doped tubes are confirmed by the calculated binding energy and formation energy as well as Forcite annealing molecular dynamics simulations. The AsANT can act as band-gap narrowed non-magnetic semiconductors or highly spin-polarized magnetic semiconductors (half- semiconductor or bipolar magnetic semiconductor) depending on TM types, suggesting different promising applications, such as developing infrared photodetectors with broadband detectionin or spintronic devices. The magnetic thermal stability beyond the room temperature is predicted for doped tubes. Furthermore, the carrier mobility of AsANTs can be tuned into a wide region by TM doping, but it is enhanced in most of cases. The carrier polarity and spin polarity of mobility can also clearly observed. Particularly, the applied strain can induce the rich magnetic phase transition among a half-semiconductor, half-metal, bipolar magnetic semiconductor, and nonmagnetic state, as well as the presented stepwise change of total magnetic moment between high magnetized and nonmagnetic states is highly desirable for engineering a mechanical switch, which can reversibly work between magnetism and demagnetism to control spin-polarized transport by applying strain. BibTeX: @article{Han2020, title = {Magneto-electronics, transport properties and tuning effects of arsenene armchair nanotubes doped with transition metal atoms}, author = {Han, J N and Zhang, Zhenhua and Fan, Zhiqiang and Zhou, R.L}, journal = {Nanotechnology}, publisher = {IOP Publishing}, year = {2020}, doi = {10.1088/1361-6528/ab89d0}, }  K. Haruna, Veena S. Kumar, Stevan Sanja J. Armaković, Stevan Sanja J. Armaković, Y. Sheena Mary, Renjith Thomas, Saheed A. Popoola, A.R. Almohammedi, M.S. Roxy & A.A. Al-Saadi, Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron, Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 228 pp. 117580 (2020) ,DFT,DSC/TGA,Diuron,FT-IR,FT-Raman,MD,SAPT Abstract: A set of experimental and computational techniques have been applied for the understanding of fundamental spectroscopic and reactive properties of 3-(3,4-dichlorophenyl)-1,1-dimethylurea (diuron) compound. Experimental techniques employed in this study encompassed spectroscopic characterization via IR and Raman approaches, while optical properties were studied by measurements of UV/Vis spectra. The thermogravimetric analysis was also studied in order to analyze the stability of diuron. Aside from the determination of reactive properties, DFT calculations on isolated molecules were also used to thoroughly visualize and analyze spectroscopic properties such as IR and UV/Vis. MD simulations were used in order to understand interactions with water, while periodic DFT calculations were used in order to analyze band structure and density of states of the diuron crystal structure. Since the crystal structure of diuron is known, it was used in order to extract the relevant molecular pairs and investigate interactions between them by DFT and symmetry adapted perturbation theory approaches (SAPT). BibTeX: @article{Haruna2020, title = {Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron}, author = {Haruna, K. and Kumar, Veena S. and Armaković, Stevan Sanja J. and Armaković, Stevan Sanja J. and Mary, Y. Sheena and Thomas, Renjith and Popoola, Saheed A. and Almohammedi, A. R. and Roxy, M. S. and Al-Saadi, A. A.}, journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}, publisher = {Elsevier B.V.}, volume = {228}, pages = {117580}, year = {2020}, keywords = {,DFT,DSC/TGA,Diuron,FT-IR,FT-Raman,MD,SAPT}, doi = {10.1016/j.saa.2019.117580}, }  Daisuke Hayashi, Yusuke Nakai, Haruka Kyakuno, Yasumitsu Miyata, Kazuhiro Yanagi & Yutaka Maniwa, Temperature dependence of the Seebeck coefficient for mixed semiconducting and metallic single-wall carbon nanotube bundles, Applied Physics Express, Vol. 13(1), (2020) Abstract: The temperature (T) dependence of the Seebeck coefficient (S) for single-wall carbon nanotube (SWCNT) bundles was systematically investigated as a function of the chemical potential (μ) through theoretical simulations employing non-equilibrium Green's function theory. The bundles were modeled as laterally aligned parallel circuits of semiconducting and metallic SWCNTs. The T dependence of S varied substantially with μ and with metallic SWCNT content. The calculated results semi-quantitatively reproduced the typical behavior observed experimentally for SWCNT films with chemical doping reported previously. BibTeX: @article{Hayashi2020, title = {Temperature dependence of the Seebeck coefficient for mixed semiconducting and metallic single-wall carbon nanotube bundles}, author = {Hayashi, Daisuke and Nakai, Yusuke and Kyakuno, Haruka and Miyata, Yasumitsu and Yanagi, Kazuhiro and Maniwa, Yutaka}, journal = {Applied Physics Express}, volume = {13}, number = {1}, year = {2020}, doi = {10.7567/1882-0786/ab547b}, url = {https://doi.org/10.7567/1882-0786/ab547b}, }  C. He, M. Zhang, T.T. Li & W.X. Zhang, Electric field-modulated high sensitivity and selectivity for NH3 on α-C2N2 nanosheet: Insights from DFT calculations, Applied Surface Science, Vol. 505 pp. 144619 (2020) Adsorption energy,DFT,Electric field,Graphitic carbon nitride,NH3 capture Abstract: An electric field-modulated α-C2N2 of high sensitivity and selectivity toward NH3 has been studied by using the first-principle calculations. Firstly, the structural stability of α-C2N2 nanosheet is proved by phonon dispersion and molecular dynamics calculations. Then, the adsorption energies and electronic properties of CO, CO2, H2, NO2, NH3, O2, N2, SO2 or CH4 on α-C2N2 are calculated, with the discussion about the possibility of α-C2N2 used as NH3 sensors. The results show that the amount of charge transfer for NH3 on α-C2N2 is the most in these nine adsorption systems. Therefore, NH3 could be easier detected in experiments. Next, we find that the adsorption energies of NH3 on α-C2N2 varied from −0.83 eV to −0.24 eV under the external electric field (VE) from VE = −0.6 V/Å to VE = +0.3 V/Å. Therefore, the adsorption and desorption of NH3 on α-C2N2 can be well realized under the control of VE. α-C2N2 nanosheet has the potential to be used as highly sensitive and selective NH3 sensor by controlling VE. More importantly, the current-voltage curves of NH3 before and after adsorption on α-C2N2 has changed significantly, which means that NH3 can be measured directly in practical application. BibTeX: @article{He2020, title = {Electric field-modulated high sensitivity and selectivity for NH3 on α-C2N2 nanosheet: Insights from DFT calculations}, author = {He, C. and Zhang, M. and Li, T. T. and Zhang, W. X.}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {505}, pages = {144619}, year = {2020}, keywords = {Adsorption energy,DFT,Electric field,Graphitic carbon nitride,NH3 capture}, doi = {10.1016/j.apsusc.2019.144619}, }  Chao He, Guocai Liu, Huiyan Zhao, Kun Zhao, Zuju Ma & Xingtao An, Inorganic photovoltaic cells based on BiFeO 3 : spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance, Physical Chemistry Chemical Physics, Vol. 22(16), pp. 8658--8666 (2020) Abstract: Three key factors that influence the photovoltaic performance of BiFeO 3 -based solar cell were investigated by DFT + NEGF. Inorganic ferroelectric perovskite oxides are more stable than hybrid perovskites. However, their solar energy harvesting efficiency is not so good. Here, by constructing a series of BiFeO 3 -based devices (solar cells), we investigated three factors that influence the photovoltaic performance, namely, spontaneous polarization, terminated ion species in the interface between BiFeO 3 and the electrode, and polarized light irradiation. This work was carried out under the framework of the density functional theory combined with the non-equilibrium Green's function theory under a built-in electric field or finite bias. The results showed that (1) the photocurrent is larger only under a suitable electronic band gap rather than larger spontaneous polarization; (2) the photocurrent reaches the largest value in the Bi 3+ ion-terminated interface than in the case of Fe 3+ or O 2− with the SrTiO 3 electrode; (3) the photocurrent can be largely enhanced if the polarized direction of the monochromatic light is perpendicular to the spontaneous polarization direction. These results would deepen the understanding of some experimental results of BiFeO 3 -based solar cells. BibTeX: @article{He2020a, title = {Inorganic photovoltaic cells based on BiFeO 3 : spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance}, author = {He, Chao and Liu, Guocai and Zhao, Huiyan and Zhao, Kun and Ma, Zuju and An, Xingtao}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry (RSC)}, volume = {22}, number = {16}, pages = {8658--8666}, year = {2020}, doi = {10.1039/d0cp01176b}, }  Han Bin He & Peng Zhao, Magnetic field- and light-driven spin molecular logic gates: A first-principles study, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 121 pp. 114130 (2020) Carbon nanotube,Molecular device,Molecular logic gate,Spin-polarized transport Abstract: We design a novel combinational molecular device consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule with carbon nanotube bridge and electrode, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function formalism. The results show the spin-polarized currents are strongly dependent on the magnetic field and light modulations. Perfect spin filtering and large switching effects are realized. The results are explained by spin-resolved transmission spectra, energy levels of molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. Based on the spin-polarized transport properties, we propose spin molecular AND, OR and NOT gates. BibTeX: @article{He2020b, title = {Magnetic field- and light-driven spin molecular logic gates: A first-principles study}, author = {He, Han Bin and Zhao, Peng}, journal = {Physica E: Low-Dimensional Systems and Nanostructures}, publisher = {Elsevier B.V.}, volume = {121}, pages = {114130}, year = {2020}, keywords = {Carbon nanotube,Molecular device,Molecular logic gate,Spin-polarized transport}, doi = {10.1016/j.physe.2020.114130}, }  Muhammad Humayun, Habib Ullah, Junhao Cao, Wenbo Pi, Yang Yuan, Sher Ali, Asif Ali Tahir, Pang Yue, Abbas Khan, Zhiping Zheng, Qiuyun Fu & Wei Luo, Experimental and DFT Studies of Au Deposition Over WO3/g-C3N4 Z-Scheme Heterojunction, Nano-Micro Letters, Vol. 12(1), pp. 1--18 (2020) Charge separation,DFT calculations,Plasmonic Au,Polymeric g-C3N4,Solar H2 production Abstract: A typical Z-scheme system is composed of two photocatalysts which generate two sets of charge carriers and split water into H2 and O2 at different locations. Scientists are struggling to enhance the efficiencies of these systems by maximizing their light absorption, engineering more stable redox couples, and discovering new O2 and H2 evolutions co-catalysts. In this work, Au decorated WO3/g-C3N4 Z-scheme nanocomposites are fabricated via wet-chemical and photo-deposition methods. The nanocomposites are utilized in photocatalysis for H2 production and 2,4-dichlorophenol (2,4-DCP) degradation. It is investigated that the optimized 4Au/6% WO3/CN nanocomposite is highly efficient for production of 69.9 and 307.3 µmol h−1 g−1 H2 gas, respectively, under visible-light (λ textgreater 420 nm) and UV–visible illumination. Further, the fabricated 4Au/6% WO3/CN nanocomposite is significant (i.e., 100% degradation in 2 h) for 2,4-DCP degradation under visible light and highly stable in photocatalysis. A significant 4.17% quantum efficiency is recorded for H2 production at wavelength 420 nm. This enhanced performance is attributed to the improved charge separation and the surface plasmon resonance effect of Au nanoparticles. Solid-state density functional theory simulations are performed to countercheck and validate our experimental data. Positive surface formation energy, high charge transfer, and strong non-bonding interaction via electrostatic forces confirm the stability of 4Au/6% WO3/CN interface. BibTeX: @article{Humayun2020, title = {Experimental and DFT Studies of Au Deposition Over WO3/g-C3N4 Z-Scheme Heterojunction}, author = {Humayun, Muhammad and Ullah, Habib and Cao, Junhao and Pi, Wenbo and Yuan, Yang and Ali, Sher and Tahir, Asif Ali and Yue, Pang and Khan, Abbas and Zheng, Zhiping and Fu, Qiuyun and Luo, Wei}, journal = {Nano-Micro Letters}, publisher = {Springer}, volume = {12}, number = {1}, pages = {1--18}, year = {2020}, keywords = {Charge separation,DFT calculations,Plasmonic Au,Polymeric g-C3N4,Solar H2 production}, doi = {10.1007/s40820-019-0345-2}, }  Hamed Jafarzadeh, Saeed Zahedi & Amir Hossein Bayani, Electronic and optical properties of 14,14,18 graphyne as an anti-visible ray coating, Optik, Vol. 203 pp. 163905 (2020) 14, 14, 18 Graphyne,Anisotropic structure,Anti-Visible ray coating,Electronic and optical properties Abstract: In this paper, a 14, 14, 18 graphyne is considered and the electronic and optical properties are calculated within density functional theory combined with non-equilibrium Green's function. To better understanding of the features of the graphyne, the results are compared with graphene. Results demonstrate an improvement in absorption and reflectivity in visible region when graphyne is used, while graphene has better performance in the ultraviolet range. Also, the electronic band structure and density of states of the graphyne shows a zero-bandgap that leads to zero optical gap. Isotropic and anisotropic properties are obtained for graphene and graphyne in turn when optical properties are calculated for parallel and perpendicular polarizations. BibTeX: @article{Jafarzadeh2020, title = {Electronic and optical properties of 14,14,18 graphyne as an anti-visible ray coating}, author = {Jafarzadeh, Hamed and Zahedi, Saeed and Bayani, Amir Hossein}, journal = {Optik}, publisher = {Elsevier GmbH}, volume = {203}, pages = {163905}, year = {2020}, keywords = {14, 14, 18 Graphyne,Anisotropic structure,Anti-Visible ray coating,Electronic and optical properties}, doi = {10.1016/j.ijleo.2019.163905}, }  Ali Jawad, Kun Zhan, Haibin Wang, Ajmal Shahzad, Zehua Zeng, Jia Wang, Xinquan Zhou, Habib Ullah, Zhulei Chen & Zhuqi Chen, Tuning of Persulfate Activation from a Free Radical to a Nonradical Pathway through the Incorporation of Non-Redox Magnesium Oxide, Environmental Science and Technology, Vol. 54(4), pp. 2476--2488 (2020) Abstract: Nonradical-based advanced oxidation processes for pollutant removal have attracted much attention due to their inherent advantages. Herein we report that magnesium oxides (MgO) in CuOMgO/Fe3O4 not only enhanced the catalytic properties but also switched the free radical peroxymonosulfate (PMS)-activated process into the 1O2 based nonradical process. CuOMgO/Fe3O4 catalyst exhibited consistent performance in a wide pH range from 5.0 to 10.0, and the degradation kinetics were not inhibited by the common free radical scavengers, anions, or natural organic matter. Quantitative structure-activity relationships (QSARs) revealed the relationship between the degradation rate constant of 14 substituted phenols and their conventional descriptor variables (i.e., Hammett constants σ, σ-, σ+), half-wave oxidation potential (E1/2), and pKa values. QSARs together with the kinetic isotopic effect (KIE) recognized the electron transfer as the dominant oxidation process. Characterizations and DFT calculation indicated that the incorporated MgO alters the copper sites to highly oxidized metal centers, offering a more suitable platform for PMS to generate metastable copper intermediates. These highly oxidized metals centers of copper played the key role in producing O2textperiodcentered- after accepting an electron from another PMS molecule, and finally 1O2 as sole reactive species was generated from the direct oxidation of O2textperiodcentered- through thermodynamically feasible reactions. BibTeX: @article{Jawad2020, title = {Tuning of Persulfate Activation from a Free Radical to a Nonradical Pathway through the Incorporation of Non-Redox Magnesium Oxide}, author = {Jawad, Ali and Zhan, Kun and Wang, Haibin and Shahzad, Ajmal and Zeng, Zehua and Wang, Jia and Zhou, Xinquan and Ullah, Habib and Chen, Zhulei and Chen, Zhuqi}, journal = {Environmental Science and Technology}, publisher = {American Chemical Society}, volume = {54}, number = {4}, pages = {2476--2488}, year = {2020}, doi = {10.1021/acs.est.9b04696}, }  Pin Zhen Jia, Yu Jia Zeng, Dan Wu, Hui Pan, Xuan Hao Cao, Wu Xing Zhou, Zhong Xiang Xie, Ji Xu Zhang & Ke Qiu Chen, Excellent thermoelectric performance induced by interface effect in MoS2/MoSe2 van der Waals heterostructure, Journal of Physics Condensed Matter, Vol. 32(5), (2020) local phonon states,thermoelectric properties,ultralow thermal conductance,van der Waals heterostructure Abstract: Herein, thermoelectric properties of MoS2/MoSe2 lateral and van der Waals heterostructure are investigated by using density functional theory calculations and non-equilibrium Green's function method. Compared with pure MoS2, the thermoelectric performance of MoS2/MoSe2 lateral heterostructure is significantly improved due to the sharply decreased thermal conductance and slightly reduced power factor. Moreover, the thermoelectric performance can be further improved by constructing MoS2/MoSe2 van der Waals heterostructure. The room temperature ZT can reach 3.5, which is about 3 and 6 times greater than MoS2/MoSe2 lateral heterostructure and pure MoS2, respectively. This is because the strongly local electron and phonon states result in an ultralow thermal conductance in MoS2/MoSe2 van der Waals heterostructure. Furthermore, we also find that the thermoelectric performance of MoS2/MoSe2 van der Waals heterostructure is insensitive to contact areas due to the competing influence of PF and total thermal conductance. The current study presents an effective strategy to improve the thermoelectric performance of 2D heterostructures, which can be extended to a variety of materials for different applications. BibTeX: @article{Jia2020, title = {Excellent thermoelectric performance induced by interface effect in MoS2/MoSe2 van der Waals heterostructure}, author = {Jia, Pin Zhen and Zeng, Yu Jia and Wu, Dan and Pan, Hui and Cao, Xuan Hao and Zhou, Wu Xing and Xie, Zhong Xiang and Zhang, Ji Xu and Chen, Ke Qiu}, journal = {Journal of Physics Condensed Matter}, volume = {32}, number = {5}, year = {2020}, keywords = {local phonon states,thermoelectric properties,ultralow thermal conductance,van der Waals heterostructure}, doi = {10.1088/1361-648X/ab4cab}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab4cab/meta}, }  Dawei Kang, Zheng-Wei Zuo, Shuai Zhang, Zhaowu Wang & Longlong Zhang, Stacking order driving bandgap and conductance of graphene/C 3 B (C 3 N) van der Waals heterostructures, Applied Physics Letters, Vol. 116(15), pp. 153103 (2020) Abstract: Constructing a van der Waals (vdW) heterostructure is a promising approach to tackle the bandgap hurdle of graphene meanwhile preserving its excellent electronic properties. The unique symmetry of atomic arrangement in C3B and C3N monolayers could induce interesting properties in the graphene/C3B (C3N) heterostructure. Based on the density functional theory calculation, we demonstrate that the bandgap near the Dirac cone depends sensitively on the stacking order in the graphene/C3B (C3N) vdW heterostructure. The bandgap is opened in the AB stacking order, but is completely closed in the AA stacking order. The bandgap closing is protected by the AA stacking order even under vertical strain, while the bandgap increases in the AB stacking order with a positive vertical strain. Based on the tight-binding model, the origin of the bandgap opening and closing is explained by the stacking-order dependent charge transfer. Moreover, the transport properties of the devices assembled by the graphene/C3B vdW heterostructures are investigated based on the non-equilibrium Green's function method plus the density functional theory. The conductance can be turned on or off depending on the stacking order. This finding is useful for the future design of on/off devices based on graphene/C3B (C3N) heterostructures. BibTeX: @article{Kang2020, title = {Stacking order driving bandgap and conductance of graphene/C 3 B (C 3 N) van der Waals heterostructures}, author = {Kang, Dawei and Zuo, Zheng-Wei and Zhang, Shuai and Wang, Zhaowu and Zhang, Longlong}, journal = {Applied Physics Letters}, publisher = {AIP Publishing}, volume = {116}, number = {15}, pages = {153103}, year = {2020}, doi = {10.1063/5.0004278}, url = {http://aip.scitation.org/doi/10.1063/5.0004278}, }  Nirmal Kumar Katiyar, Subramanian Nellaiappan, Ritesh Kumar, Kirtiman Deo Malviya, K.G. Pradeep, Abhishek K. Singh, Sudhanshu Sharma, Chandra Sekhar Tiwary & Krishanu Biswas, Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst, Materials Today Energy, Vol. 16 pp. 100393 (2020) DFT,Electro-oxidation,High entropy alloy,Hydrogen energy,Microscopy Abstract: Renewable harvesting of clean energy using the benefits of multi-metallic catalytic materials of high entropy alloy (HEA, equimolar Cu–Ag–Au–Pt–Pd) from formic acid with minimum energy input has been achieved in the present investigation. The synergistic effect of pristine elements in the multi-metallic HEA drives the electro-oxidation reaction towards non-carbonaceous pathway. The atomistic based simulations based on DFT rationalize the distinct lowering of the d-band center for the individual atoms in the HEA as compared to the pristine counterparts. Further this catalytic activity of the HEA has also been extended to methanol electro-oxidation to show the unique capability of the novel catalyst. The nanostructured HEA, prepared using a combination of casting and cryomilling techniques can further be utilized as the fuel cell anode in the direct formic acid/methanol fuel cells (DFFE). BibTeX: @article{Katiyar2020, title = {Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst}, author = {Katiyar, Nirmal Kumar and Nellaiappan, Subramanian and Kumar, Ritesh and Malviya, Kirtiman Deo and Pradeep, K. G. and Singh, Abhishek K. and Sharma, Sudhanshu and Tiwary, Chandra Sekhar and Biswas, Krishanu}, journal = {Materials Today Energy}, publisher = {Elsevier Ltd}, volume = {16}, pages = {100393}, year = {2020}, keywords = {DFT,Electro-oxidation,High entropy alloy,Hydrogen energy,Microscopy}, doi = {10.1016/j.mtener.2020.100393}, }  Jupinder Kaur, Ravinder Kumar, Rajan Vohra & Ravinder Singh Sawhney, A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene, Journal of Molecular Modeling, Vol. 26(1), pp. 1--13 (2020) Adsorption,B40,DFT,Sensor,Sulfur gases Abstract: The adsorption phenomenon of toxic sulfur gases namely H2S and SO2 on B40 fullerene is scrutinized utilizing density functional theory-non-equilibrium Green's function (DFT-NEGF) regime. Adsorption of gas molecules is considered at both the hexagonal and heptagonal rings of the fullerene and adsorption energies, charge transfer, electron charge densities, density of states, transmission spectra, molecular energy spectra; Eigen states, HOMO-LUMO gap, current voltage curve, and differential conductance are premeditated. It is inferred that H2S molecule is physisorbed on the heptagonal ring of the fullerene while it is dissociative-chemisorbed on the hexagonal ring. SO2 dissociates into SO and O species on adsorption on both the hexagonal and heptagonal rings. From the transmission spectra and DOS analysis, LUMO dominant transmission is noticed in all the devices except the one formed with heptagonal ring adsorption of H2S which favors HOMO-dominated transmission. From the I-V curve and differential conductance investigation, different conductance values are noticed for all the junctions, thus proving that B40 is an efficient material to be engaged in sensing toxic sulfur gases. BibTeX: @article{Kaur2020, title = {A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene}, author = {Kaur, Jupinder and Kumar, Ravinder and Vohra, Rajan and Sawhney, Ravinder Singh}, journal = {Journal of Molecular Modeling}, publisher = {Springer}, volume = {26}, number = {1}, pages = {1--13}, year = {2020}, keywords = {Adsorption,B40,DFT,Sensor,Sulfur gases}, doi = {10.1007/s00894-019-4279-x}, }  Hyeong Pil Kim, Maria Vasilopoulou, Habib Ullah, Salma Bibi, Anderson Emanuel Ximim Gavim, Andreia Gerniski Macedo, Wilson Jose da Silva, Fabio Kurt Schneider, Asif Ali Tahir, Mohd Asri Mat Teridi, Peng Gao, Abd. Rashid bin Mohd Yusoff & Mohammad Khaja Nazeeruddin, A hysteresis-free perovskite transistor with exceptional stability through molecular cross-linking and amine-based surface passivation, Nanoscale, Vol. 12(14), pp. 7641--7650 (2020) Abstract: A molecular cross-linking approach of the perovskite grains combined with amine-based surface passivation leads to hysteresis-free perovskite transistors. Organo-metal halide perovskite field-effect transistors present serious challenges in terms of device stability and hysteresis in the current–voltage characteristics. Migration of ions located at grain boundaries and surface defects in the perovskite film are the main reasons for instability and hysteresis issues. Here, we introduce a perovskite grain molecular cross-linking approach combined with amine-based surface passivation to address these issues. Molecular cross-linking was achieved through hydrogen bond interactions between perovskite halogens and dangling bonds present at grain boundaries and a hydrophobic cross-linker, namely diethyl-(12-phosphonododecyl)phosphonate, added to the precursor solution. With our approach, we obtained smooth and compact perovskite layers composed of tightly bound grains hence significantly suppressing the generation and migration of ions. Moreover, we achieved efficient surface passivation of the perovskite films upon surface treatment with an amine-bearing polymer, namely polyethylenimine ethoxylated. With our synergistic grain and surface passivation approach, we were able to demonstrate the first perovskite transistor with a complete lack of hysteresis and unprecedented stability upon continuous operation under ambient conditions. Added to the merits are its ambipolar transport of opposite carriers with balanced hole and electron mobilities of 4.02 and 3.35 cm 2 V −1 s −1 , respectively, its high I on / I off ratio textgreater10 4 and the lowest sub-threshold swing of 267 mV dec −1 reported to date for any perovskite transistor. These remarkable achievements obtained through a cost-effective molecular cross-linking of grains combined with amine-based surface passivation of the perovskite films open a new era and pave the way for the practical application of perovskite transistors in low-cost electronic circuits. BibTeX: @article{Kim2020, title = {A hysteresis-free perovskite transistor with exceptional stability through molecular cross-linking and amine-based surface passivation}, author = {Kim, Hyeong Pil and Vasilopoulou, Maria and Ullah, Habib and Bibi, Salma and Ximim Gavim, Anderson Emanuel and Macedo, Andreia Gerniski and da Silva, Wilson Jose and Schneider, Fabio Kurt and Tahir, Asif Ali and Mat Teridi, Mohd Asri and Gao, Peng and Yusoff, Abd. Rashid bin Mohd and Nazeeruddin, Mohammad Khaja}, journal = {Nanoscale}, publisher = {Royal Society of Chemistry (RSC)}, volume = {12}, number = {14}, pages = {7641--7650}, year = {2020}, doi = {10.1039/c9nr10745b}, }  Konstantinos Koumpouras & J. Andreas Larsson, Distinguishing between chemical bonding and physical binding using electronlocalization function (ELF), Journal of Physics: Condensed Matter, (2020) Abstract: To distinguish between chemical bonding and physical binding is usually simple. They di↵er, in the normal case, in both interaction strength (binding energy) and interaction length (structure). However, chemical bonding can be weak (e.g. in some metallic bonding) and physical binding can be strong (e.g. due to permanent electrostatic moments, hydrogen binding, etc) making di↵erentiation non-trivial. But since these are shared-electron or unshared-electron interactions, respectively, it is in principle possible to distinguish the type of interaction by analyzing the electron density around the interaction point(s)/interface. After all, the former should be a contact while the latter should be a tunnelling barrier. Here, we investigate within the framework of density functional theory (DFT) typical molecules and crystals to show the behaviour of the electron localization function (ELF) in di↵erent shared-electron interactions, such as chemical (covalent) and metallic bonding and compare to unshared-electron interactions typical for physical binding, such as ionic, hydrogen and Keesom, dispersion (van der Waals) binding and attempt to categorise them only by the ELF and the electron population in the interaction region. It is found that the ELF method is not only useful for the characterization of covalent bonds but a lot of information can be extracted also for weaker types of binding. Furthermore, the charge integration over the interaction region(s) and tracing the ELF proﬁle can reveal the strength of the bonding/binding ranging from the triple bonds to weak dispersion. BibTeX: @article{Koumpouras2020, title = {Distinguishing between chemical bonding and physical binding using electronlocalization function (ELF)}, author = {Koumpouras, Konstantinos and Larsson, J. Andreas}, journal = {Journal of Physics: Condensed Matter}, year = {2020}, doi = {10.1088/1361-648x/ab7fd8}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab7fd8}, }  Uttam Kumar Basak, C. Roobala, Jaydeep K. Basu & Prabal K. Maiti, Size-dependent interaction of hydrophilic/hydrophobic ligand functionalized cationic and anionic nanoparticles with lipid bilayers, Journal of Physics Condensed Matter, Vol. 32(10), (2020) coarse-grained molecular dynamics simulation,hydrophilic/hydrophobic nanoparticle,nanoparticle (NP)-membrane interaction,standard versus polarizable Martini model (MPW),zinc sulphide (ZnS) quantum dot Abstract: We study the nature of nanoparticle (NPs)-membrane interaction as a function of nanoparticle size for different functionalization using molecular dynamics simulation. Zinc sulphide quantum dots of size, 2 nm and 4 nm are used as model NPs, and DLPC and DPPC lipid bilayers are used as model membranes. We use coarse-grained polarizable MARTINI model (MPW) to simulate the NPs and lipid bilayers. Our simulation results show that uncharged bare NPs penetrate the lipid bilayers and embed themselves within the hydrophobic core of the bilayer both in the gel and fluid phases. NPs of size 4 nm are shown to disrupt the bilayer. The bilayer recovers from the damages caused by smaller NPs of size 2 nm. In case of either purely hydrophilic or hybrid (with hydrophilic/hydrophobic ratio of 2:1) ligand-functionalized NPs of smaller size (shell size 2 nm), only cationic NPs bind to the bilayer. However, for larger NPs with a shell size of 4 nm, both anionic and cationic hybrid functionalized NPs bind to the bilayer. The performance of standard Martini (SM) force field for the charged NP/bilayer systems has also been tested and compared with the results obtained using MPW model. Although the overall trend that the cationic NPs interact strongly with the bilayers than their anionic counterparts has been captured correctly using SM, the adsorption behaviour of the functionalized NPs differ significantly in the SM force field. The interaction of anionic NPs with both fluid and gel bilayers has been observed to be least accurately represented in the SM force field. BibTeX: @article{KumarBasak2020, title = {Size-dependent interaction of hydrophilic/hydrophobic ligand functionalized cationic and anionic nanoparticles with lipid bilayers}, author = {Kumar Basak, Uttam and Roobala, C. and Basu, Jaydeep K. and Maiti, Prabal K.}, journal = {Journal of Physics Condensed Matter}, volume = {32}, number = {10}, year = {2020}, keywords = {coarse-grained molecular dynamics simulation,hydrophilic/hydrophobic nanoparticle,nanoparticle (NP)-membrane interaction,standard versus polarizable Martini model (MPW),zinc sulphide (ZnS) quantum dot}, doi = {10.1088/1361-648X/ab5770}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab5770/meta}, }  P. Kumari, S. Majumder, S. Rani, A.K. Nair, K. Kumari, M. Venkata Kamalakar & S.J. Ray, High efficiency spin filtering in magnetic phosphorene, Physical Chemistry Chemical Physics, Vol. 22(10), pp. 5893--5901 (2020) Abstract: Phosphorene has a unique set of characteristics such as a semiconducting nature, good carrier mobility and low-spin orbit coupling aspects which makes it a highly prospective two dimensional material for cross-hybrid architectures in nanoelectronics, spintronics, and optoelectronics. In the spintronic context, the creation of a stable magnetic order in phosphorene can be immensely beneficial for designing phosphorene spin circuits. In this work, we present high efficiency spin filtering behaviour in magnetically rendered phosphorene. First, we calculate the effect of doping various 3d block elements in phosphorene to introduce a stable magnetic order. Next, by varying doping concentrations in distinct doping configurations, an extensive phase diagram has been obtained depicting the presence of various electronic and magnetic states. This allows us to achieve a high magnetisation in the presence of various transition metal atoms, with a spin polarisation of ∼100% in half-metallic regimes. The transport behaviour reveals a map of the spin injection efficiency showing enhancement with doping concentration and reaching a perfect spin filtering capacity of ∼100% in the presence of Ti, Cr, Mn, Co, and Fe atoms. The present results offer new insights into engineered designs of multi-functional phosphorene spintronic circuits. BibTeX: @article{Kumari2020, title = {High efficiency spin filtering in magnetic phosphorene}, author = {Kumari, P. and Majumder, S. and Rani, S. and Nair, A. K. and Kumari, K. and Kamalakar, M. Venkata and Ray, S. J.}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry}, volume = {22}, number = {10}, pages = {5893--5901}, year = {2020}, doi = {10.1039/c9cp05390e}, }  Nicholas A. Lanzillo, Lawrence Clevenger, Robert R. Robison & Daniel C. Edelstein, Structural and transport properties of Cu/Ta(N)/Cu interfaces in vertical interconnects, Journal of Applied Physics, Vol. 127(12), pp. 125705 (2020) Abstract: We use first-principles calculations to investigate the structural and transport properties of various Cu/Ta(N)/Cu interface stacks, which are representative of the metal interfaces located at the bottom of vertical interconnects in state-of-the-art back-end-of-line technology. In particular, we consider approximately 2-nm thick layers of several different Ta-based barrier layers sandwiched between two Cu(111) layers, including TaN, α-Ta, β-Ta, and a bilayer TaN/ α-Ta structure. Our results highlight that the bilayer Cu/TaN/ α-Ta/Cu structure shows both an attractive combination of low electrical resistance and superior dielectric adhesion. We also find that inelastic phonon transport across the interface structures is largely determined by the frequency overlap of the bulk-like phonon density of states of each metal layer. Our results are fed into a simple interconnect performance benchmarking model based on a single-driver signal wire, where we find that metal barrier optimization can result in a net 2.5% stage delay reduction without comprising reliability. BibTeX: @article{Lanzillo2020, title = {Structural and transport properties of Cu/Ta(N)/Cu interfaces in vertical interconnects}, author = {Lanzillo, Nicholas A. and Clevenger, Lawrence and Robison, Robert R. and Edelstein, Daniel C.}, journal = {Journal of Applied Physics}, publisher = {American Institute of Physics Inc.}, volume = {127}, number = {12}, pages = {125705}, year = {2020}, doi = {10.1063/1.5143741}, url = {http://aip.scitation.org/doi/10.1063/1.5143741}, }  Karin Larsson, The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces, C — Journal of Carbon Research, Vol. 6(2), pp. 22 (2020) ,band gap,diamond,doping,electron affinity,electron emission,electronic structure,surface termination,work function Abstract: The combined effects of geometrical structure and chemical composition on the diamond surface electronic structures have been investigated in the present study by using high-level theoretical calculations. The effects of diamond surface planes [(111) vs. (100)], surface terminations (H, F, OH, Oontop, Obridge, vs. NH2), and substitutional doping (B, N vs. P), were of the largest interest to study. As a measure of different electronic structures, the bandgaps, work functions, and electron affinities have been used. In addition to the effects by the doping elements, the different diamond surface planes [(111) vs. (100)] were also observed to cause large differences in the electronic structures. With few exceptions, this was also the case for the surface termination species. For example, Oontop-termination was found to induce surface electron conductivities for all systems in the present study (except for a non-doped (100) surface). The other types of surface terminating species induced a reduction in bandgap values. The calculated bandgap ranges for the (111) surface were 3.4–5.7 (non-doping), and 0.9–5.3 (B-doping). For the (100) surface, the ranges were 0.9–5.3 (undoping) and 3.2–4.3 (B-doping). For almost all systems in the present investigation, it was found that photo-induced electron emission cannot take place. The only exception is the non-doped NH2-terminated diamond (111) surface, for which a direct photo-induced electron emission is possible. BibTeX: @article{Larsson2020, title = {The Combined Influence of Dopant Species and Surface Termination on the Electronic Properties of Diamond Surfaces}, author = {Larsson, Karin}, journal = {C — Journal of Carbon Research}, publisher = {MDPI AG}, volume = {6}, number = {2}, pages = {22}, year = {2020}, keywords = {,band gap,diamond,doping,electron affinity,electron emission,electronic structure,surface termination,work function}, doi = {10.3390/c6020022}, url = {https://www.mdpi.com/2311-5629/6/2/22}, }  Yangjin Lee, Jahyun Koo, Sol Lee, Jun Yeong Yoon, Kangwon Kim, Myeongjin Jang, Jeongsu Jang, Jeongheon Choe, Bao Wen Li, Chinh Tam Le, Farman Ullah, Yong Soo Kim, Jun Yeon Hwang, Won Chul Lee, Rodney S. Ruoff, Hyeonsik Cheong, Jinwoo Cheon, Hoonkyung Lee & Kwanpyo Kim, Universal Oriented van der Waals Epitaxy of 1D Cyanide Chains on Hexagonal 2D Crystals, Advanced Science, Vol. 7(4), pp. 1900757 (2020) 1D cyanide chains,2D hexagonal crystals,oriented van der Waals epitaxy,vertical heterostructures Abstract: The atomic or molecular assembly on 2D materials through the relatively weak van der Waals interaction is quite different from the conventional heteroepitaxy and may result in unique growth behaviors. Here, it is shown that straight 1D cyanide chains display universal epitaxy on hexagonal 2D materials. A universal oriented assembly of cyanide crystals (AgCN, AuCN, and Cu0.5Au0.5CN) is observed, where the chains are aligned along the three zigzag lattice directions of various 2D hexagonal crystals (graphene, h-BN, WS2, MoS2, WSe2, MoSe2, and MoTe2). The potential energy landscape of the hexagonal lattice induces this preferred alignment of 1D chains along the zigzag lattice directions, regardless of the lattice parameter and surface elements as demonstrated by first-principles calculations and parameterized surface potential calculations. Furthermore, the oriented microwires can serve as crystal orientation markers, and stacking-angle-controlled vertical 2D heterostructures are successfully fabricated by using them as markers. The oriented van der Waals epitaxy can be generalized to any hexagonal 2D crystals and will serve as a unique growth process to form crystals with orientations along the zigzag directions by epitaxy. BibTeX: @article{Lee2020, title = {Universal Oriented van der Waals Epitaxy of 1D Cyanide Chains on Hexagonal 2D Crystals}, author = {Lee, Yangjin and Koo, Jahyun and Lee, Sol and Yoon, Jun Yeong and Kim, Kangwon and Jang, Myeongjin and Jang, Jeongsu and Choe, Jeongheon and Li, Bao Wen and Le, Chinh Tam and Ullah, Farman and Kim, Yong Soo and Hwang, Jun Yeon and Lee, Won Chul and Ruoff, Rodney S. and Cheong, Hyeonsik and Cheon, Jinwoo and Lee, Hoonkyung and Kim, Kwanpyo}, journal = {Advanced Science}, publisher = {John Wiley and Sons Inc.}, volume = {7}, number = {4}, pages = {1900757}, year = {2020}, keywords = {1D cyanide chains,2D hexagonal crystals,oriented van der Waals epitaxy,vertical heterostructures}, doi = {10.1002/advs.201900757}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.201900757}, }  Jie Li, Tao Li, Yunrui Duan & Hui Li, “Even” conducting superiority in molecular wires designed by porphyrin and graphene nanoribbons, Materials and Design, Vol. 189 pp. 108487 (2020) Electron transport mechanisms,First principles,Newly designed molecular wires,Unconventional conducting behavior Abstract: Highly conducting molecular wires are extremely desirable in molecular-scale circuitry, but restricted by their role as tunnel barriers due to their steep conductance recession with the length. This work innovatively reveals that in equilibrium, the conductance of the newly designed porphyrin-graphene nanoribbons (GNRs) molecular wires would increase with the length, presenting appealing “even” conducting superiority, different with pure-GNRs molecular wires. Such anomalous transport behavior is not related with edge states of GNRs but the contribution of the porphyrin part in the transport. More interestingly, this “even” conducting advantage would be more prominent with slightly larger voltage, originated from narrower HOMO-LUMO gap of “even” assembled molecular wires. Besides, one of these hybrid molecular wires shows exceedingly strong transmission. This work suggests valuable applications of these new-assembled molecular wires in nano-electronics. BibTeX: @article{Li2020, title = {“Even” conducting superiority in molecular wires designed by porphyrin and graphene nanoribbons}, author = {Li, Jie and Li, Tao and Duan, Yunrui and Li, Hui}, journal = {Materials and Design}, publisher = {Elsevier Ltd}, volume = {189}, pages = {108487}, year = {2020}, keywords = {Electron transport mechanisms,First principles,Newly designed molecular wires,Unconventional conducting behavior}, doi = {10.1016/j.matdes.2020.108487}, }  Y.H. Li, Z.H. Zhang, Z.Q. Fan & R.L. Zhou, Magneto-electronic properties, carrier mobility and strain effects of InSe nanoribbon, Journal of Physics Condensed Matter, Vol. 32(1), (2020) InSe nanoribbon,carrier mobility,electronic and magnetic feature,spin polarization efficiency,strain effect Abstract: The monolayer InSe has been successfully fabricated recently and studied intensely. Here, we investigate the geometrical stability and various physical properties such as electronic and magnetic feature, carrier mobility and strain effects for InSe nanoribbons. Our calculations show that armchair nanoribbons, regardless of the bare-edged or H-saturated ones, are semiconductors with an indirect bandgaps, but the bandgap size is increased greatly by H-saturation. Their electron mobility is predicted to be moderately large (from ∼102 to ∼103 cm2 V-1 s-1) with the holes being less mobile for wider ribbons, and the carrier polarity phenomenon becomes more prominently for H-saturation. The zigzag InSe nanoribbons are found to be magnetic metals with a bigger magnetic moment and the ferromagnetic ground state at the single edge. The magnetism stems from unpaired electrons at the In-rich edge. More interestingly, it is found that the externally applied mechanical strain can effectively tune the spin polarization efficiency at the Fermi level to two stepwise stages, suggesting that the strain can act as a tool for developing a mechanical switch to control spin-polarized transport under lower bias. The detailed analysis suggests that this strain-tuning mechanism can be attributed to the ionic and covalent bond-configuration competition due to the strain-induced bond-length alterations, which leads to the unpaired electron redistribution in magnetic atoms or vanishing. BibTeX: @article{Li2020a, title = {Magneto-electronic properties, carrier mobility and strain effects of InSe nanoribbon}, author = {Li, Y. H. and Zhang, Z. H. and Fan, Z. Q. and Zhou, R. L.}, journal = {Journal of Physics Condensed Matter}, volume = {32}, number = {1}, year = {2020}, keywords = {InSe nanoribbon,carrier mobility,electronic and magnetic feature,spin polarization efficiency,strain effect}, doi = {10.1088/1361-648X/ab4293}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab4293/meta}, }  Hong Li, Peipei Xu, Jiakun Liang, Fengbin Liu, Jing Luo & Jing Lu, Ohmic contact in graphene/SnSe2 Van Der Waals heterostructures and its device performance from ab initio simulation, Journal of Materials Science, Vol. 55(10), pp. 4321--4331 (2020) ,Characterization and Evaluation of Materials,Classical Mechanics,Crystallography and Scattering Methods,Materials Science,Polymer Sciences,Solid Mechanics,general Abstract: Van der Waals (vdW) type metallic/semiconducting heterostructures have attracted much attention for applications like nanoelectronics. The electronic properties of graphene/SnSe2 vdW heterostructure are investigated by the first-principles calculation. The band dispersions of both the graphene and SnSe2 layers are well preserved in the graphene/SnSe2 vdW heterostructure. Notably, n-type Ohmic contact is found at the graphene/SnSe2 vdW interface so that graphene is a fantastic electrode for the SnSe2 Schottky barrier field-effect transistor (SBFET). The on-state current of the 10-nm-gate-long ML SnSe2 SBFET with graphene electrode is 1535 µA/µm for high-performance (HP) application, which is twice that of the ML MoS2 SBFET with bulk Ti electrode and exceeds the requirement of the International Technology Roadmap for Semiconductors for HP devices. BibTeX: @article{Li2020b, title = {Ohmic contact in graphene/SnSe2 Van Der Waals heterostructures and its device performance from ab initio simulation}, author = {Li, Hong and Xu, Peipei and Liang, Jiakun and Liu, Fengbin and Luo, Jing and Lu, Jing}, journal = {Journal of Materials Science}, publisher = {Springer}, volume = {55}, number = {10}, pages = {4321--4331}, year = {2020}, keywords = {,Characterization and Evaluation of Materials,Classical Mechanics,Crystallography and Scattering Methods,Materials Science,Polymer Sciences,Solid Mechanics,general}, doi = {10.1007/s10853-019-04286-x}, }  Heming Li, Yuan Li, Xiaoteng Li, Changfeng Fang, Xi Zuo, Li Han, Dongmei Li, Bin Cui & De Sheng Liu, Rational design of magnetic semiconductors of longitudinal silicene/III-V compound heteronanoribbons, Applied Surface Science, Vol. 501 pp. 144230 (2020) Interface,Silicene heterostructure,Spin filtering effect Abstract: The generation and transportation of spin-polarized current in silicon-based materials represent one of the most attractive topics in spintronics. Here, we present a strategy of designing magnetic semiconductors based on zigzag silicene covalently bonded with honeycomb III-V compound nanoribbons (i.e., ZSi/AlPNR and ZSi/GaAsNR). By tuning the edge states of the heteronanoribbons, high spin-filtering efficiencies can be achieved as a result of the opposite transverse electric fields induced by the III (Al, Ga) or V (P, As) atoms connected to the Si atoms at the interfaces. Importantly, the Si-III interfaced heteronanoribbons are found to be more suitable for spin-filtering applications. It is also demonstrated that the spin polarization and spin-filtering efficiency are robust and independent of the width of the heteronanoribbons. BibTeX: @article{Li2020c, title = {Rational design of magnetic semiconductors of longitudinal silicene/III-V compound heteronanoribbons}, author = {Li, Heming and Li, Yuan and Li, Xiaoteng and Fang, Changfeng and Zuo, Xi and Han, Li and Li, Dongmei and Cui, Bin and Liu, De Sheng}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {501}, pages = {144230}, year = {2020}, keywords = {Interface,Silicene heterostructure,Spin filtering effect}, doi = {10.1016/j.apsusc.2019.144230}, }  Huili Li, Tong Chen, Yuyuan Zhu, Shenlang Yan & Guanghui Zhou, Spin multiple functional devices in zigzag-edged graphyne nanoribbons based molecular nanojunctions, Journal of Magnetism and Magnetic Materials, Vol. 498 pp. 166223 (2020) Abstract: Graphyne, a two-dimensional carbon allotrope being proven to possess amazing electronic properties as graphene, have been successively proposed in theory and experiment. Here, the electronic band structures of zigzag-edged δ graphyne nanoribbons (ZδGYNR) and zigzag-edged γ graphyne nanoribbons (ZγGYNR) have been revealed with a metallic behavior in non-magnetic state, a metallic spin splitting in ferromagnetic state and a spin degeneracy with a direct band gap in antiferromagnetic state, which is much similar to zigzag-edged graphene case. We also report a comprehensive study of the intrinsic spin-resolved transport properties for the three junctions with a carbon chain sandwiching between ZδGYNR/ZγGYNR leads by using density functional theory coupled with the non-equilibrium Green's function method. The results reveal that the designed junctions perform multiple functions with wonderful spin filtering, rectification, and a spin negative differential resistance(SNDR) effect, and so on. Specifically, the spin filtering efficiency approximate 100% within a large bias range, the maximum rectification ratio can be up to 1.5×104 and an obvious SNDR with the maximum peak to valley ratio up to 9.10×103 can also be found. The GYNR-based multiple functional device is demonstrated, and mechanisms are proposed for the above phenomena. BibTeX: @article{Li2020d, title = {Spin multiple functional devices in zigzag-edged graphyne nanoribbons based molecular nanojunctions}, author = {Li, Huili and Chen, Tong and Zhu, Yuyuan and Yan, Shenlang and Zhou, Guanghui}, journal = {Journal of Magnetism and Magnetic Materials}, publisher = {Elsevier B.V.}, volume = {498}, pages = {166223}, year = {2020}, doi = {10.1016/j.jmmm.2019.166223}, }  Jian Hua Li, Yan Dong Guo, Hong Li Zeng, Jing Jing He, Yang Ni, Qiao An Li & Xiao Hong Yan, The spin-dependent transport properties of endohedral transition-metal-fullerene X@C66H4 (X=Fe, Co, Mn, Ni), Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 384(10), pp. 126215 (2020) Density functional theory (DFT),Endohedral metallofullerenes (EMFs),Nonequilibrium Greens function (NEGF),Spin-dependent transport Abstract: Inspired by recent experiments on the successful synthesis of hydrofullerene C66H4 in Tian et al. (2019) [12] with two negatively curved heptagons. Based on the density functional theory and nonequilibrium Green's function method, we report the spin-dependent transport through transition-metal-atom-encapsulated C66H4 hydrofullerene, i.e., X@C66H4(X=Fe, Co, Mn, Ni), contacted by single gold atoms via semi-infinite non-magnetic Au electrodes. It is found that, Mn- and Fe-doped systems show highly spin-polarized transmission as well as considerable magnetic moments whereas Ni-doped systems show completely spin-unpolarized transmission and nonmagnetic. Interestingly, Co-doped systems show two spin states, i.e., spin-polarized and spin-unpolarized ones. Further analysis shows that, for Mn-, Fe- and Ni-doped systems, the spin-polarized/unpolarized state is caused by the finite/(nearly-)zero magnetism of the encapsulated metal atom. While the magnetism in Co-doped systems is quenched for the top hexagonal doping case, but not for the side heptagonal doping one, which induces the spin-unpolarized/spin-polarized state. And the screening effect of electrodes on the magnetism of Co is the underlying physical mechanism. Our findings would be beneficial to the design of spintronics devices. BibTeX: @article{Li2020e, title = {The spin-dependent transport properties of endohedral transition-metal-fullerene X@C66H4 (X=Fe, Co, Mn, Ni)}, author = {Li, Jian Hua and Guo, Yan Dong and Zeng, Hong Li and He, Jing Jing and Ni, Yang and Li, Qiao An and Yan, Xiao Hong}, journal = {Physics Letters, Section A: General, Atomic and Solid State Physics}, publisher = {Elsevier B.V.}, volume = {384}, number = {10}, pages = {126215}, year = {2020}, keywords = {Density functional theory (DFT),Endohedral metallofullerenes (EMFs),Nonequilibrium Greens function (NEGF),Spin-dependent transport}, doi = {10.1016/j.physleta.2019.126215}, }  Xiaoyue Liu, Jueming Yang, Xingwu Zhai, Hongxia Yan, Yanwen Zhang, Long Zhou, Jian Guo Wan, Guixian Ge & Guanghou Wang, A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes, Physical Chemistry Chemical Physics, Vol. 22(12), pp. 6755--6762 (2020) Abstract: Through the density functional theory, we studied molecular devices composed of single tetrathiafulvalene (TTF) molecules connected with zigzag graphene nanoribbon electrodes by four different junctions. Interestingly, some devices have exhibited half-metallic behavior and can bring out a perfect spin filtering effect and remarkable negative differential resistance behavior. The current-voltage characteristics show that these four devices possess different spin current values. We found that all the TTF molecules were stretched due to interactions with the electrodes in the four devices. This leads to the Fermi levels of the three devices being down-shifted to the valence band; therefore, these devices exhibit half-metallic properties. The underlying mechanisms of the different spin current values are attributed to the different electron transmission pathways (via chemical bonds or through hopping between atoms). These results suggest that the device properties and conductance are controlled by different junctions. Our work predicts an effective way for designing high-performance spin-injected molecular devices. BibTeX: @article{Liu2020, title = {A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes}, author = {Liu, Xiaoyue and Yang, Jueming and Zhai, Xingwu and Yan, Hongxia and Zhang, Yanwen and Zhou, Long and Wan, Jian Guo and Ge, Guixian and Wang, Guanghou}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry}, volume = {22}, number = {12}, pages = {6755--6762}, year = {2020}, doi = {10.1039/d0cp00238k}, }  N. Liu, J.B. Liu, S.L. Wang & K.L. Yao, Electronic and transport properties of zigzag phosphorene nanoribbons doped with ordered Si atoms, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 384(6), pp. 126127 (2020) First-principles,Phosphorene nanoribbons,Transport properties Abstract: Using density functional theory (DFT) and the nonequilibrium Green's function method, we explored the electronic structures and transport properties of zigzag phosphorene nanoribbons (ZPNRs) with ordered doping of Si atoms. Our results show that both pristine and Si-doped ZPNRs exhibit metallic properties and the conductance of the doped ZPNRs nanoribbons can be modulated effectively by changing doping positions and concentrations. As different doping positions, different transmission currents can be obtained even with the same doping concentration. Moreover, current amplification factors vary with the doping concentrations. In addition, compared with the pristine system, negative differential resistance effect can also be observed in doped system (Si3), which occurs in lower bias range. BibTeX: @article{Liu2020a, title = {Electronic and transport properties of zigzag phosphorene nanoribbons doped with ordered Si atoms}, author = {Liu, N. and Liu, J. B. and Wang, S. L. and Yao, K. L.}, journal = {Physics Letters, Section A: General, Atomic and Solid State Physics}, publisher = {Elsevier B.V.}, volume = {384}, number = {6}, pages = {126127}, year = {2020}, keywords = {First-principles,Phosphorene nanoribbons,Transport properties}, doi = {10.1016/j.physleta.2019.126127}, }  Qing Lu Liu, Zong Yan Zhao, Run Dong Zhao & Jian Hong Yi, Fundamental properties of delafossite CuFeO2 as photocatalyst for solar energy conversion, Journal of Alloys and Compounds, Vol. 819 pp. 153032 (2020) ,Delafossite CuFeO2,Photo-Fenton reaction,Photocatalysis,Photoelectrochemistry Abstract: Photocatalysis technology can meet the two global issues of energy shortage and environmental pollution at the same time. Due to the unique layered quasi-two-dimensional superlattice structure, and the specific functions of structural motifs, delafossite compounds have become a popular candidate family for photoelectric conversion applications. In this article, 3R-delafossite CuFeO2 microcrystals with complete stoichiometry, high crystallinity and purity, uniform composition, cubic size of ∼1.47 μm, single crystal phase were obtain by the optimized hydrothermal process. Combined with optical measurement and density functional theory calculation, the electron transition mechanism of CuFeO2 was analyzed in depth and systematically. CuFeO2 has obvious multi-band spectral absorption characteristics, which are helpful to clarify the controversy about band gap values of CuFeO2. CuFeO2 microcrystals exhibit potential hydrogen production from photocatalytic water-splitting to and photocatalytic degradation of pollutants. Tetracycline hydrochloride degradation testing was adopted to further verify the potential of CuFeO2 microcrystals for wastewater purification. CuFeO2 microcrystals not only exhibit excellent photocatalytic degradation performance, but also present Fenton reaction activity in dark conditions after adding H2O2. It is particularly important that the removal rate of tetracycline hydrochloride was significantly enhanced by the coupling of photocatalytic reaction and Fenton reaction, suggesting that CuFeO2 emerges excellent Photo-Fenton reaction activity. Finally, this article not only provides the fundamental physical chemical properties of CuFeO2 for solar energy conversion, but also points out the development direction of further improving the efficiency. BibTeX: @article{Liu2020b, title = {Fundamental properties of delafossite CuFeO2 as photocatalyst for solar energy conversion}, author = {Liu, Qing Lu and Zhao, Zong Yan and Zhao, Run Dong and Yi, Jian Hong}, journal = {Journal of Alloys and Compounds}, publisher = {Elsevier Ltd}, volume = {819}, pages = {153032}, year = {2020}, keywords = {,Delafossite CuFeO2,Photo-Fenton reaction,Photocatalysis,Photoelectrochemistry}, doi = {10.1016/j.jallcom.2019.153032}, }  N. Liu, J.B. Liu & K.L. Yao, Spin transport properties of single molecule magnet Mn(dmit)2 devices with phosphorene electrodes, Journal of Magnetism and Magnetic Materials, Vol. 498 pp. 166145 (2020) Molecule magnet,Phosphorene,Spin transport,Spintronics devices Abstract: Multiple-effect molecular devices have been constructed by single molecule magnet Mn(dmit)2 and phosphorene electrodes. First-principle quantum transport calculations show that the devices present excellent spin-filtering, spin-switching and negative differential resistance effects, which can be explained by the frontier molecular orbitals, the projected density of states and evolution of the transmission spectra. These excellent spin transport properties are better than the performance of the devices constructed by Au or graphene electrodes, which suggest that the one-dimensional devices with phosphorene electrodes are promising candidates for future applications of phosphorene-based multi-functional spintronics devices. BibTeX: @article{Liu2020c, title = {Spin transport properties of single molecule magnet Mn(dmit)2 devices with phosphorene electrodes}, author = {Liu, N. and Liu, J. B. and Yao, K. L.}, journal = {Journal of Magnetism and Magnetic Materials}, publisher = {Elsevier B.V.}, volume = {498}, pages = {166145}, year = {2020}, keywords = {Molecule magnet,Phosphorene,Spin transport,Spintronics devices}, doi = {10.1016/j.jmmm.2019.166145}, }  Dao Bang Lu, Yu Ling Song & Xiao Yu Huang, Modulation of the optical properties of zigzag silicene nanoribbons by double carbon chains, Canadian Journal of Physics, Vol. 98(3), pp. 260--265 (2020) Double carbon chains doped,First-principles,Nanoribbon,Optical properties,Silicene Abstract: Using first-principles calculations, we investigate the electronic and optical properties of zigzag silicene nanoribbons substituted with double carbon chains. The results show that the chains are pulled nearly straight and produce a rather obvious transverse contraction in the width direction of the ribbon. The double carbon chains introduce defect states that appear as two degenerate bands across the Fermi level. These nanoribbons are always metallic regardless of the position of the carbon chains or the ribbon width. Under the same bandwidth, the imaginary parts of the dielectric functions in the Ex and Ey directions reveal red-and blue-shifts, respectively, with increasing distance between the two C chains. The imaginary parts of the dielectric functions in the Ex and Ey directions reveal blue-and redshifts, respectively, with increasing ribbon width. Three major peaks in the imaginary part of the dielectric function correspond to the intrinsic plasma frequencies originating from electron transitions of silicon and carbon. Such excellent electronic and optical properties may lead to some important applications of the nanoribbons in short-wavelength optoelectronic devices. BibTeX: @article{Lu2020, title = {Modulation of the optical properties of zigzag silicene nanoribbons by double carbon chains}, author = {Lu, Dao Bang and Song, Yu Ling and Huang, Xiao Yu}, journal = {Canadian Journal of Physics}, publisher = {Canadian Science Publishing}, volume = {98}, number = {3}, pages = {260--265}, year = {2020}, keywords = {Double carbon chains doped,First-principles,Nanoribbon,Optical properties,Silicene}, doi = {10.1139/cjp-2018-0220}, url = {http://www.nrcresearchpress.com/doi/10.1139/cjp-2018-0220}, }  Keyu Lu, Weicheng Gao, Mingxia Xu, Yi Sun, Jie Li, Xiaojing Yao, Yongjun Liu & Xiuyun Zhang, Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires, ACS Omega, Vol. 5(10), pp. 5534--5539 (2020) Abstract: Organometallic sandwich complexes, composed of cyclic hydrocarbon ligands and transition-metal atoms, display unique physical and chemical properties. In this work, the electronic and spin transport properties of one-dimensional (1D) VBz2 ligand bimetallic sandwich complexes, VBz2-TM (TM = Cr, Mn, and Fe), are systematically investigated using density functional theory and nonequilibrium Green's function method. The results show that all the 1D infinite molecular wires [(VBz2)TM]∞ (TM = Cr-Fe) are found to be thermodynamically stable with high binding energies (∼1.0-3.45 eV). In particular, they are predicted to be ferromagnetic half metals. Moreover, the I-V curves exhibit negative differential resistance for one, two, and three VBz2-TM wires at TM = Cr, Mn, and Fe, respectively, which is of great significance for certain electronic applications. Our findings strongly suggest that the benzene ligand bimetallic sandwich molecular wires are good candidates for potential electronics and spintronics. BibTeX: @article{Lu2020a, title = {Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires}, author = {Lu, Keyu and Gao, Weicheng and Xu, Mingxia and Sun, Yi and Li, Jie and Yao, Xiaojing and Liu, Yongjun and Zhang, Xiuyun}, journal = {ACS Omega}, publisher = {American Chemical Society}, volume = {5}, number = {10}, pages = {5534--5539}, year = {2020}, doi = {10.1021/acsomega.0c00206}, }  Xiaolei Ma, Fei Wang, Wei Wei, Jixuan Wu, Xuepeng Zhan, Yuan Li & Jiezhi Chen, Impacts of extra charges on trap level modulations at c Si/ a SiO 2 interface: correlations to leakage current recovery in oxide dielectric, Journal of Physics D: Applied Physics, Vol. 53(24), pp. 245103 (2020) Abstract: Reliability issues in metal-oxide-semiconductor field-effect transistor (MOSFET) are closely related to oxide dielectric degradation under electric field stressing, such as stress-induced leakage current (SILC). Some studies show that SILC induced dielectric degradation can be cured by high-temperature annealing while some others show contradictory results. A possible microscopic mechanism could be related to different states of oxygen vacancies in the oxide dielectric because these defects contribute to the leakage current via trap-assisted tunneling (TAT). Here, by first-principles calculations, we demonstrate that the leakage current recovery can be explained in terms of the modulation of trap levels by extra charges. It is found that, with extra holes around the defect, the trap level will be moved far away from the Si valence band and leave the TAT window, which accordingly assists SILC recovery. On the contrary, with extra electrons around the defect, the trap level will be closer to the Si conduction band, having no contribution to the SILC recovery. This study provides a theoretical perspective on the dielectric recovery mechanisms by including the impacts of extra charges. BibTeX: @article{Ma2020, title = {Impacts of extra charges on trap level modulations at c Si/ a SiO 2 interface: correlations to leakage current recovery in oxide dielectric}, author = {Ma, Xiaolei and Wang, Fei and Wei, Wei and Wu, Jixuan and Zhan, Xuepeng and Li, Yuan and Chen, Jiezhi}, journal = {Journal of Physics D: Applied Physics}, publisher = {IOP Publishing}, volume = {53}, number = {24}, pages = {245103}, year = {2020}, doi = {10.1088/1361-6463/ab8035}, }  Xiaolei Ma, Xiangwei Jiang, Yuan Li & Jiezhi Chen, Schottky-barrier modulation at germanium/monolayer MoS2 heterojunction interface: The roles of passivation and interfacial layer, Applied Physics Express, Vol. 13(2), pp. 021004 (2020) Abstract: We report the physical origins of Schottky-barrier height (SBH) modulations at the interface of germanium (Ge) and monolayer transition metal dichalcogenides (TMDs) through ab initio calculations. The effects of surface passivation with hydrogen or fluorine as well as interfacial layer (IL) engineering using hexagonal boron nitride (h-BN) or graphene are discussed. H-/F-passivation can change the intrinsic contact of Ge and TMDs into n-and p-Type contacts, respectively. More importantly, an ideal p-Type contact with vanished SBH could be achieved by using h-BN as the IL. This approach holds promises to the integration of TMDs on Ge-based devices. BibTeX: @article{Ma2020a, title = {Schottky-barrier modulation at germanium/monolayer MoS2 heterojunction interface: The roles of passivation and interfacial layer}, author = {Ma, Xiaolei and Jiang, Xiangwei and Li, Yuan and Chen, Jiezhi}, journal = {Applied Physics Express}, publisher = {IOP Publishing}, volume = {13}, number = {2}, pages = {021004}, year = {2020}, doi = {10.35848/1882-0786/ab6f2a}, }  Gul Faroz Ahmad Malik, Mubashir Ahmad Kharadi, Nusrat Parveen & Farooq Ahmad Khanday, Modelling for triple gate spin-FET and design of triple gate spin-FET-based binary adder, IET Circuits, Devices & Systems, (2020) ,CMOS logic circuits,III-V semiconductors,adders,field effect transistors,indium compounds,logic gates,optical logic Abstract: In this study, an InAs channel-based triple gate spin-field effect transistor (FET) model is proposed. The proposed triple-gate spin-FET offers a high density of integration, consumes low power and offers very high switching speed. By incorporating the suitable parameters like channel length, spin diffusion length, channel resistance and junction polarisation, the modelled triple gate spin-FET is then used to implement 3-input XOR, 3-input XNOR and majority gate functions. The designs of 3-input XOR and majority gates were achieved keeping in view that the sum operation of a 1-bit full adder is obtained through XOR gate and the carry operation of 1-bit full adder is obtained through majority gate. Therefore, for designing a 1-bit full adder, only two spin-FETs will be required which signifies the compact nature of the design. In addition, a 2-bit ripple adder is designed with cascading two 1-bit full-adders. Finally, a comparative analysis of the proposed gates and 1-bit full adder with the reported work and conventional CMOS design was carried out in terms of employed number of devices, power consumption and speed. The analysis shows that proposed gates/adder offer better performance than the reported work and conventional CMOS designs. BibTeX: @article{Malik2020, title = {Modelling for triple gate spin-FET and design of triple gate spin-FET-based binary adder}, author = {Malik, Gul Faroz Ahmad and Kharadi, Mubashir Ahmad and Parveen, Nusrat and Khanday, Farooq Ahmad}, journal = {IET Circuits, Devices & Systems}, year = {2020}, keywords = {,CMOS logic circuits,III-V semiconductors,adders,field effect transistors,indium compounds,logic gates,optical logic}, doi = {10.1049/iet-cds.2019.0329}, url = {https://digital-library.theiet.org/content/journals/10.1049/iet-cds.2019.0329}, }  Gul Faroz A. Malik, Mubashir A. Kharadi, Farooq A. Khanday & Khurshed A. Shah, Performance analysis of indium phosphide channel based sub-10 nm double gate spin field effect transistor, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 384(19), pp. 126498 (2020) ,Beyond CMOS,Datta-Das transistor,Double-gate spin field effect transistors,Multi-gate FETs,Pin-FET Abstract: In this paper, a novel double gate Spin-Field Effect Transistor (DG spin-FET) with indium phosphide (InP) as channel material is evaluated. The proposed spin-FET device is well suited for CMOS technology, as both n and p-type devices can be formed by using parallel and anti-parallel combinations of spin-FET respectively. The proposed device feature size is in sub 10 nm range and therefore is compatible with state of the art integrated circuit technology. The leakage currents have been reduced by employing high-k dielectric (HfO2). A comparative analysis of the proposed device with the devices reported in the literature confirm that the proposed device has improved on-off ratio and ON current. Besides the device has low transit time and less parasitic capacitances required for high frequency and low power applications respectively. BibTeX: @article{Malik2020a, title = {Performance analysis of indium phosphide channel based sub-10 nm double gate spin field effect transistor}, author = {Malik, Gul Faroz A. and Kharadi, Mubashir A. and Khanday, Farooq A. and Shah, Khurshed A.}, journal = {Physics Letters, Section A: General, Atomic and Solid State Physics}, publisher = {Elsevier B.V.}, volume = {384}, number = {19}, pages = {126498}, year = {2020}, keywords = {,Beyond CMOS,Datta-Das transistor,Double-gate spin field effect transistors,Multi-gate FETs,Pin-FET}, doi = {10.1016/j.physleta.2020.126498}, }  Ramesh Mamindla & Manish K. Niranjan, Surface electronic structure, relaxations and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si: A first-principles theoretical study, Surface Science, Vol. 691 pp. 121506 (2020) Abstract: Mg2Si is an important semiconducting silicide with several promising applications in photovoltaics, thermoelectrics, and optoelectronics. In this article, we perform a comprehensive density functional study of surface electronic structure, formation of localized surface states and their influence on relaxation and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si. The Tran–Blaha (TB09) meta-GGA exchange-correlation (xc) functional is used in order to correctly describe the surface electronic structures and the band gaps. The band gap of bulk Mg2Si computed using TB09 xc-functional is found to be 0.71 eV in excellent agreement with reported experimental values of 0.65–0.74 eV. Mg2Si(100) surfaces are found to be semiconducting in contrast to previous studies wherein these surfaces were reported as metallic with zero band gaps computed using local density approximation (LDA). The surface band gap is found to be 0.32 eV for Mg-terminated (100)-(1 × 1) surface whereas it vanishes for Si-termination. However, reconstructed Si-terminated (100)-(2 × 1) surface is found to be semiconducting with band gap ∼0.42 eV. The band gap for (110) surface is computed to be 0.73 eV. For (111) orientation, three different terminations are considered and are found to be semiconducting. Localized surface states are formed near valence band maximum (VBM) extending in the band gap for both (100) and (110) surfaces. In addition, localized surface gap states are also formed in the gap at ∼7 eV below the VBM for Si-terminated (100) surfaces. These localized gap states are expected to have important implications for relaxations, reconstructions and thermodynamic energies of Mg2Si surfaces. In case of (100) surfaces, interlayer relaxation is found to be significantly large for Si termination as compared to that for Mg termination. The surface energy is found to be largest for Si-terminated (100)-(1 × 1) surface with magnitude ∼2.0 J/m2. The reconstructed Si-terminated (100)-(2 × 1) surface is found to be lower in energy by ∼0.2 J/m2 than that of (100)-(1 × 1) surface. The surface energy is found to be lowest at ∼0.7 J/m2 for (111) orientations. BibTeX: @article{Mamindla2020, title = {Surface electronic structure, relaxations and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si: A first-principles theoretical study}, author = {Mamindla, Ramesh and Niranjan, Manish K.}, journal = {Surface Science}, publisher = {Elsevier B.V.}, volume = {691}, pages = {121506}, year = {2020}, doi = {10.1016/j.susc.2019.121506}, }  Juan M. Marmolejo-Tejada & Andres Jaramillo-Botero, Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: A computational study, RSC Advances, Vol. 10(12), pp. 6893--6899 (2020) Abstract: The potential for phosphorene-based devices has been compromised by the material's fast degradation under ambient conditions. Its tendency to fully oxidize under O2-rich and humid environments, leads to the loss of its appealing semiconducting properties. However, partially-oxidized phosphorene (po-phosphorene), has been demonstrated to remain stable over significantly longer periods of time, thereby enabling its use in sensing applications. Here, we present a computational study of po-phosphorene-based gas sensors, using the Density-Functional-based Tight Binding (DFTB) method. We show that DFTB accurately predicts the bandgap for the pristine material and po-phosphorene, the electronic transport properties of po-phosphorene at different surface oxygen concentrations, and the appropriate trends in Density-of-States (DOS) contributions caused by adsorbed gas molecules, to demonstrate its potential application in the development of gas sensors. Results are compared against the more traditional and expensive Density Functional Theory (DFT) method using generalized gradient approximation (GGA) exchange-correlation functionals, which significantly underestimates the material's bandgap. BibTeX: @article{Marmolejo-Tejada2020, title = {Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: A computational study}, author = {Marmolejo-Tejada, Juan M. and Jaramillo-Botero, Andres}, journal = {RSC Advances}, publisher = {Royal Society of Chemistry}, volume = {10}, number = {12}, pages = {6893--6899}, year = {2020}, doi = {10.1039/d0ra00416b}, }  Yukihito Matsuura, Coherent spin transport in a DNA molecule, Chemical Physics, Vol. 528 pp. 110537 (2020) Abstract: Coherent spin transport in a DNA molecule has been examined using a first principles calculation. In the calculated model, a B-form double strand (ds) (5′-CGCGAATTCGCG-3′) (Dickerson-Drew duplex) was located between ferromagnetic nickel electrodes and spin transport was calculated under two relative magnetic configurations of electrodes: parallel and antiparallel alignments. As a result, the molecule was too long to demonstrate an efficient coherent spin transport. Short DNA molecules of ds(5′-CGCG-3′) and ds(5′-AATT-3′), which were cut out from the Dickerson-Drew duplex, showed similar results. On the contrary, stacking nucleic acids (pi-stacking) of ds(5′-CGCG-3′) or ds(5′-AATT-3′) resulted in an efficient coherent spin transport sufficient to cause spin polarization and a certain difference in conductance by varying the magnetic configuration of ferromagnetic electrodes. This result suggested the possibility of tunnel magnetoresistance in the short pi-stacking part of a DNA molecule. BibTeX: @article{Matsuura2020, title = {Coherent spin transport in a DNA molecule}, author = {Matsuura, Yukihito}, journal = {Chemical Physics}, publisher = {Elsevier B.V.}, volume = {528}, pages = {110537}, year = {2020}, doi = {10.1016/j.chemphys.2019.110537}, }  Joseph McGhee & Vihar P. Georgiev, Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides, Micromachines, Vol. 11(4), pp. 433 (2020) ,2D hole gas (2DHG),MoO3,V2O5,diamond,surface transfer doping Abstract: In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron acceptors and inject holes into the diamond structure. Hence, those metal oxides can be described as p-type doping materials for the diamond. Additionally, our work suggests that by depositing appropriate metal oxides in an oxygen rich atmosphere or using metal oxides with high stochiometric ration between oxygen and metal atoms could lead to an increase of the charge transfer between the diamond and oxide, leading to enhanced surface transfer doping. BibTeX: @article{McGhee2020, title = {Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides}, author = {McGhee, Joseph and Georgiev, Vihar P.}, journal = {Micromachines}, publisher = {Multidisciplinary Digital Publishing Institute}, volume = {11}, number = {4}, pages = {433}, year = {2020}, keywords = {,2D hole gas (2DHG),MoO3,V2O5,diamond,surface transfer doping}, doi = {10.3390/mi11040433}, url = {https://www.mdpi.com/2072-666X/11/4/433}, }  Cristina Medina-Bailon, Carlos Sampedro, Jose Luis Padilla, Luca Donetti, Vihar Georgiev, Francisco Gamiz & Asen Asenov, Techniques for Statistical Enhancement in a 2D Multi-subband Ensemble Monte Carlo Nanodevice Simulator, Vol. 11958 LNCS pp. 411--419 (2020) ,Boundary conditions,Energy-dependent weight,FDSOI,Fermi-Dirac statistics,FinFET,MS-EMC,Stocastic noise,Tail electrons Abstract: Novel numerical techniques are needed in advanced simulation tools in order to accurately describe the behavior of nanoelectronic devices. In this work, two different numerical techniques for statistical enhancement are included in a 2D Multi-Subband Ensemble Monte Carlo (MS-EMC) simulator. First, the consideration of the Fermi-Dirac statistics for the boundary conditions in the ohmic contacts instead of the Boltzmann ones provides a more accurate picture of the distribution function. Second, the energy-dependent weight model reduces the stochastic noise that the superparticles with very high energy introduce in the device performance. In this work, we study the impact of both numerical techniques in two of the potential candidates to extend the CMOS technology: the Fully-Depleted Silicon-On-Insulator (FDSOI) and the FinFET devices. We show that the choice of the Fermi-Dirac statistics has the same impact in both the FDSOI and the FinFET, whereas the energy-dependent weight model has more significance in the FDSOI than in the FinFET because the latter has better electrostatic integrity. BibTeX: @inproceedings{Medina-Bailon2020, title = {Techniques for Statistical Enhancement in a 2D Multi-subband Ensemble Monte Carlo Nanodevice Simulator}, author = {Medina-Bailon, Cristina and Sampedro, Carlos and Padilla, Jose Luis and Donetti, Luca and Georgiev, Vihar and Gamiz, Francisco and Asenov, Asen}, booktitle = {Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)}, publisher = {Springer}, volume = {11958 LNCS}, pages = {411--419}, year = {2020}, keywords = {,Boundary conditions,Energy-dependent weight,FDSOI,Fermi-Dirac statistics,FinFET,MS-EMC,Stocastic noise,Tail electrons}, doi = {10.1007/978-3-030-41032-2_47}, }  Ruslan Meftakhutdinov, Renat T. Sibatov & Aleksey Kochaev, Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principle calculations, Journal of Physics: Condensed Matter, (2020) Abstract: Journal of Physics: Condensed Matter ACCEPTED MANUSCRIPT Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principle calculations Ruslan Meftakhutdinov1, Renat T Sibatov2 and Aleksey Kochaev2 Accepted Manuscript online 17 April 2020 • textcopyright 2020 IOP Publishing Ltd What is an Accepted Manuscript? DownloadAccepted Manuscript PDF 13 Total downloads Turn on MathJax Get permission to re-use this article Share this article Share this content via email Share on Facebook Share on Twitter Share on Google+ Share on Mendeley Article information Abstract Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be provided by the strain applied to graphenylene crystal lattice or by using nanoribbons instead of extended layers. In this paper, we present the systematic study of the electronic, optical and thermoelectric properties of graphenylene nanoribbons using calculations based on the density functional theory. Estimating the binding energies, we substantiate the stability of nanoribbons with zigzag and armchair edges passivated by hydrogen atoms. Electronic spectra indicate that all considered structures could be classified as direct bandgap semiconductors. From the calculated dependence of bandgap on nanoribbon width we observe the identical scaling rule for armchair and zigzag graphenylene ribbons. A family-based classification used for the electronic structure of armchair graphene nanoribbons can not be extended to the case of graphenylene ones. The absorption coefficient, optical conductivity, and complex refractive index are calculated by means of the first-principles methods and the Kubo-Greenwood formula. It has been shown that graphenylene ribbons effectively absorb visible-range electromagnetic waves. Due to this absorption, the conductivity is noticeably increased in this range. The transport coefficients and thermoelectric figure of merit are calculated by the nonequilibrium Green functions method. Summarizing the results, we discuss the possible use of graphenylene films and nanoribbons in nanoelectronic devices. BibTeX: @article{Meftakhutdinov2020, title = {Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principle calculations}, author = {Meftakhutdinov, Ruslan and Sibatov, Renat T and Kochaev, Aleksey}, journal = {Journal of Physics: Condensed Matter}, year = {2020}, doi = {10.1088/1361-648x/ab8a9f}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab8a9f/meta}, }  Tran Yen Mi, Dang Minh Triet & Nguyen Thanh Tien, Adsorption of gas molecules on penta-graphene nanoribbon and its implication for nanoscale gas sensor, Physics Open, Vol. 2 pp. 100014 (2020) Penta-graphene nanoribbonsDensity functional theor Abstract: We have studied the adsorption of toxic gas molecules: carbon monoxide (CO), carbon dioxide (CO2) and amonia (NH3) on penta-graphene nanoribbons (PGNRs) using first principles methods. Based on density functional theory (DFT) and nonequilibrium Green's function formalism (NGF), we investigated the changes of adsorption geometries, adsorption energies, charge transfer, electronic properties and electrical transmission of PGNRs when absorbing these three gas molecules. The result shows that PGNRs is a good candidate to detect CO and NH3 molecules when these two molecules are adsorbed in the region above the double bonds of PGNRs. More interestingly, PGNRs when adsorbing CO and NH3 molecules shows a significant difference of transmission coefficients close to the Fermi level compared to that of pure PGNRs. These results opens a new opportunity to develop nanoscale gas sensor using penta-graphene nanoribbon base materials. BibTeX: @article{Mi2020, title = {Adsorption of gas molecules on penta-graphene nanoribbon and its implication for nanoscale gas sensor}, author = {Mi, Tran Yen and Triet, Dang Minh and Tien, Nguyen Thanh}, journal = {Physics Open}, publisher = {Elsevier BV}, volume = {2}, pages = {100014}, year = {2020}, keywords = {Penta-graphene nanoribbonsDensity functional theor}, doi = {10.1016/j.physo.2020.100014}, }  Yan Qi Mu, Jin Ming Zhao, Li Yuan Chen, Hui Huang, Ming Lang Wang, Gui Chao Hu, Chuan Kui Wang & Guang Ping Zhang, Odd-even effect of the switching performance for dimethyldihydropyrene/cyclophanediene single-molecule switch modulated by carbon atomic chains, Organic Electronics, Vol. 81 pp. 105665 (2020) Density functional theory,Nonequilibrium Green's function method,Odd-even effect,Single-molecule switch Abstract: Improving the switching performance of single-molecule switches is one of the major pursuits in the research of molecular switches. Here, by applying the first principles method based nonequilibrium Green's function formulisms, a single-molecule switch comprised of a dimethyldihydropyrene(DHP)/cyclophanediene(CPD) photosensitive molecule connected to gold electrodes by carbon atomic chains (CACs) has been designed. To optimize the switching performance of the DHP/CPD single-molecule switch, the length of CACs has been varied, where the number n of carbon atoms in the CACs has been sequentially changed from 1 to 6. The numerical results suggest that there is an evident odd-even effect in the switching performance of the DHP/CPD single-molecule switch modulated by the odevity of n (nodd or neven). The ON/OFF ratio is enhanced by one order of magnitude when CACs with neven carbon atoms are adopted in comparison with the cases of CACs with nodd carbon atoms. Further analysis reveals that the atomic bondings are distinctly different for the CACs with nodd and neven carbon atoms, which results in large difference in alignments of molecular states with EF of electrodes. Meanwhile, the conducting channels around EF for CPD are dramatically changed with respect to the odevity of n, which leads to a large modulation of the switching performance of the DHP/CPD single-molecule switch. Our results suggest a promising and efficient way to optimize the switching performance of single-molecule switches. BibTeX: @article{Mu2020, title = {Odd-even effect of the switching performance for dimethyldihydropyrene/cyclophanediene single-molecule switch modulated by carbon atomic chains}, author = {Mu, Yan Qi and Zhao, Jin Ming and Chen, Li Yuan and Huang, Hui and Wang, Ming Lang and Hu, Gui Chao and Wang, Chuan Kui and Zhang, Guang Ping}, journal = {Organic Electronics}, publisher = {Elsevier B.V.}, volume = {81}, pages = {105665}, year = {2020}, keywords = {Density functional theory,Nonequilibrium Green's function method,Odd-even effect,Single-molecule switch}, doi = {10.1016/j.orgel.2020.105665}, }  Akhil Nair, Shivani Rani, M. Venkata Kamalakar & Soumya Jyoti Ray, Bi-stimuli assisted engineering and control of magnetic phase in monolayer CrOCl, Physical Chemistry Chemical Physics, (2020) Abstract: Magnetic phase control and room temperature magnetic stability in two dimensional (2D) materials are indispensable for realising advanced spintronic and magneto-electronic functions. Our current work employs first-principles calculations to comprehensively...Magnetic phase control and room temperature magnetic stability in two dimensional (2D) materials are indispensable for realising advanced spintronic and magneto-electronic functions. Our current work employs first-principles calculations to comprehensively study the magnetic behaviour in 2D CrOCl uncovering the impact of strain and electric field over the material. Our studies have revealed that uniaxial strain leads to the feasibility of room temperature ferromagnetism in the layer and also detected the occurrence of ferromagnetic → antiferromagnetic phase transition in the system, which is anisotropic along the armchair and zigzag directions. Beyond such strain effect, the coupling of strain and electric field leads to a remarkable enhancement of the Curie temperature (Tc) ∼ 450 K in CrOCl. These predictions based on our detailed simulations show the prospect of multi-stimuli magnetic phase control, which could have great significance for realizing magneto-mechanical sensors. BibTeX: @article{Nair2020, title = {Bi-stimuli assisted engineering and control of magnetic phase in monolayer CrOCl}, author = {Nair, Akhil and Rani, Shivani and Kamalakar, M. Venkata and Ray, Soumya Jyoti}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry (RSC)}, year = {2020}, doi = {10.1039/d0cp01204a}, }  Jing Ning, Chaochao Yan, Yanqing Jia, Boyu Wang, Yu Zeng, Jincheng Zhang, Dong Wang & Yue Hao, GaN Films Deposited on Sapphire Substrates Sputter-Coated with AlN Followed by Monolayer Graphene for Solid-State Lighting, ACS Applied Nano Materials, (2020) ,GaN film,MOCVD,graphene,light-emitting diodes,sputtered AlN Abstract: GaN-based light-emitting diodes (LEDs) are extremely promising and highly efficient solid-state light sources with long lifetimes. In this study, a stress-free GaN film with optimal quality and a low density of dislocations was obtained on sapphire by embedding a sputtered AlN (S-AlN)/graphene composite buffer layer. The growth of a nucleation-enhanced dislocation–annihilation structure via S-AlN/graphene-assisted quasi-van der Waals epitaxy was proposed here. Sapphire was first sputter-coated with AlN. After transfer of a monolayer graphene onto the 25 nm S-AlN surface, a 1.9 μm GaN thin film was grown by metal–organic chemical vapor deposition. Theoretical first-principles density functional theory calculations were performed to determine the electrostatic potential on the surface of the composite substrate. We also fabricated an UV LED that delivered a stable performance using a high-quality GaN film. Finally, the present work may provide insight into the epitaxial growth of III-N films and demonstrates that fabricating stress-free, high-quality, and transferable III-N films for solid-state lighting is achievable. BibTeX: @article{Ning2020, title = {GaN Films Deposited on Sapphire Substrates Sputter-Coated with AlN Followed by Monolayer Graphene for Solid-State Lighting}, author = {Ning, Jing and Yan, Chaochao and Jia, Yanqing and Wang, Boyu and Zeng, Yu and Zhang, Jincheng and Wang, Dong and Hao, Yue}, journal = {ACS Applied Nano Materials}, publisher = {American Chemical Society (ACS)}, year = {2020}, keywords = {,GaN film,MOCVD,graphene,light-emitting diodes,sputtered AlN}, doi = {10.1021/acsanm.0c00221}, }  Manish K. Niranjan, Theoretical investigation of electronic bandgaps of semiconducting single-walled carbon nanotubes using semi-empirical self-consistent tight binding and ab-inito density functional methods, Journal of Physics Communications, Vol. 4(1), pp. 15004 (2020) Electronic structure,First principles calculations,Self-consistent tight binding method,Semiconducting carbon nanotubes Abstract: We perform a comprehensive theoretical study of electronic band gaps of semiconducting single-walled carbon nanotubes (SWNTs) with different sets of chiral indices using semi-empirical tight binding and density functional (DFT) based ab-initio methods. In particular, self-consistent extended Huckel (EH-SCF) and self-consistent Slater Koster (SK-SCF) tight binding models are used as semi-empirical methods, whereas the DFT based LDA-1/2 and Tran-Blaha (TB09) meta-GGA schemes are used as ab-initio methods. The calculations are performed for 1)(n, m) chiral SWNTs for which experimental optical gaps have been reported 2)(9, 0), (12, 0) and (15, 0) ‘metallic' zigzag SWNTs for which small bad gaps have been reported 3) Pairs of SWNTs having same diameters but different chiral angles 4)(n, 0) zigzag SWNTs with 10 ≤ n ≤ 30. From the comparison of bands gaps of tubes with same diameter, the electronic band gaps are found to vary with chiral angles with opposing trend as compared to that reported for experimental optical band gaps. This result may be expected to have important implications for self-energy corrections and/or exciton binding energies and their dependence on chiral angles. The hopping parameter g0 obtained from fitting EH-SCF and SK-SCF bandgap data, is found to be in good agreement with that obtained from fitting experimental data. In general, the band gap values of SWNTs computed using semi-empirical EH-SCF and SK-SCF methods are quite close (within ∼ 5%) to those computed using DFT-based LDA-1/2 and TB09 meta-GGA methods. The results suggest that self-consistent semi-empirical methods can be expected to provide similar accuracy in results as that expected from more computationally challenging ab-intio DFT based LDA-1/2 and TB09 meta-GGA methods. BibTeX: @article{Niranjan2020, title = {Theoretical investigation of electronic bandgaps of semiconducting single-walled carbon nanotubes using semi-empirical self-consistent tight binding and ab-inito density functional methods}, author = {Niranjan, Manish K}, journal = {Journal of Physics Communications}, volume = {4}, number = {1}, pages = {15004}, year = {2020}, keywords = {Electronic structure,First principles calculations,Self-consistent tight binding method,Semiconducting carbon nanotubes}, doi = {10.1088/2399-6528/ab62c0}, url = {https://doi.org/10.1088/2399-6528/ab62c0}, }  Chunping Niu, Tiansong Lan, Dawei Wang, Jianbin Pan, Jifeng Chu, Chaoyu Wang, Huan Yuan, Aijun Yang, Xiaohua Wang & Mingzhe Rong, Tunable adsorption behavior of small molecule on GeP monolayer by applied strain and electric field, Applied Surface Science, Vol. 520 pp. 146257 (2020) ,Adsorption,Electric field,First principle calculation,GeP monolayer,Small molecule,Strain Abstract: The sensing properties of GeP monolayer to small gas molecule (CO, CO2, O2, H2O, NH3, NO and NO2) have been investigated by performing first-principle calculations. Based on calculated adsorption distance, adsorption energy and charge transfer, we find that GeP monolayer is the most sensitive to NO2 and NO molecules, and all gas molecules act as acceptors to gain electrons from GeP monolayer. The adsorption energy of NO2 is smaller than that of NO molecule, which implies that NO2 is more easily desorbed from GeP. And different work function changes also indicate the possibility to identify NO2 and NO in an oxygen-free environment. Moreover, we apply uniaxial and biaxial strains to GeP monolayer and find that a small biaxial compressive strain can effectively enhance the sensitivity of work function type sensor based GeP to NO2 molecule without increasing recovery time. We also discuss the effect of external vertical electric field on the adsorption performance of NO2 molecule. The negative electric field can significantly increase the adsorption strength, charge transfer and work function change of NO2-GeP system. Our results indicate that GeP monolayer is a potential candidate for NO2 gas sensor. BibTeX: @article{Niu2020, title = {Tunable adsorption behavior of small molecule on GeP monolayer by applied strain and electric field}, author = {Niu, Chunping and Lan, Tiansong and Wang, Dawei and Pan, Jianbin and Chu, Jifeng and Wang, Chaoyu and Yuan, Huan and Yang, Aijun and Wang, Xiaohua and Rong, Mingzhe}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {520}, pages = {146257}, year = {2020}, keywords = {,Adsorption,Electric field,First principle calculation,GeP monolayer,Small molecule,Strain}, doi = {10.1016/j.apsusc.2020.146257}, }  C. Núñez, M. Saiz-Bretín, P.A. Orellana, L. Rosales & F. Domínguez-Adame, Tuning the thermoelectric response of silicene nanoribbons with vacancies, Journal of Physics: Condensed Matter, Vol. 32(27), pp. 275301 (2020) Abstract: In this work, we present a thorough study of the thermoelectric properties of silicene nanoribbons in the presence of a random distribution of atomic vacancies. By using a linear approach within the Landauer formalism, we calculate phonon and electron thermal conductances, the electric conductance, the Seebeck coefficient and the figure of merit of the nanoribbons. We found a sizable reduction of the phonon thermal conductance as a function of the vacancy concentration over a wide range of temperature. At the same time, the electric properties are not severely deteriorated, leading to an overall remarkable thermoelectric efficiency. We conclude that the incorporation of vacancies paves the way for designing better and more efficient nanoscale thermoelectric devices. BibTeX: @article{Nunez2020, title = {Tuning the thermoelectric response of silicene nanoribbons with vacancies}, author = {Núñez, C and Saiz-Bretín, M and Orellana, P A and Rosales, L and Domínguez-Adame, F}, journal = {Journal of Physics: Condensed Matter}, volume = {32}, number = {27}, pages = {275301}, year = {2020}, doi = {10.1088/1361-648x/ab7e56}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab7e56/meta}, }  Yusuke Ochiai, Takuya Obi, Yuuki Tsuruoka & Tokushi Kizuka, Element Mapping in Single-Atom-Width Platinum-Iridium Wires, Nano Letters, Vol. 20(3), pp. 2169--2174 (2020) Alloys,Element mapping,First-principles calculations,High-resolution transmission electron microscopy,Nanowires Abstract: Single-atom-width wires (SAWWs) of platinum-iridium (PtIr) alloy were produced by mechanical breaking inside a transmission electron microscope. The formation dynamics, the atomic configuration, and the conductance were observed in situ. From the observed lattice images of the SAWWs and image simulation, the structure models, i.e., the configurations of atom position and element allocation, were constructed. Using the experiment-based structural models, the first-principle calculation of the conductance was performed. The atomic configuration and element allocation of the observed SAWWs were identified via the combination of the lattice imaging and calculation. The conductance of PtIr SAWWs changed in complexity for different element allocation in addition to the wire length and the configuration of the constituent atoms, which was difficult to presage from the conductance features of pure metal SAWWs. The present study revealed that the conductance of alloy SAWWs can be controlled by element allocation. BibTeX: @article{Ochiai2020, title = {Element Mapping in Single-Atom-Width Platinum-Iridium Wires}, author = {Ochiai, Yusuke and Obi, Takuya and Tsuruoka, Yuuki and Kizuka, Tokushi}, journal = {Nano Letters}, publisher = {American Chemical Society}, volume = {20}, number = {3}, pages = {2169--2174}, year = {2020}, keywords = {Alloys,Element mapping,First-principles calculations,High-resolution transmission electron microscopy,Nanowires}, doi = {10.1021/acs.nanolett.0c00263}, }  Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Musa E.M. Ahmed, Mohammed A. Saad & Santiago Aparicio, Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax, Journal of Molecular Liquids, Vol. 302 pp. 112500 (2020) Ab Initio molecular dynamics,Borax,Chelating agent,Dissolution,Oilfield,Pyrite Abstract: Iron sulfide scales, particularly pyrite, form in oil and gas underground tubing and surface equipment thus blocking the flow of fluids and halting production. Therefore, the development of physicochemical processes for scale removal is of pivotal relevance. In this work, Ab Initio Molecular dynamics simulations have been employed to investigate the use of borax as a scale removal agent and understand the molecular level features in the dissolution of pyrite using a borax solution. Geometry analysis, radial distribution function, and near neighbor analysis tools have been used to analyze the data. The reported results show that potassium ion is preferentially bonding with the sulfur atoms in the top layer of the pyrite surface rather than with iron, thus being the predominant factor that accounts for pyrite dissolution. The K[sbnd]S bonds evolve dynamically exposing the whole pyrite surface. The presence of the chelating agent would prevent the formation of Fe[sbnd]S bonds. It is proposed that borax, in conjunction with chelating agents, could be used for removing the pyrite scale and consequently boosting production in the upstream sector. BibTeX: @article{Onawole2020, title = {Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax}, author = {Onawole, Abdulmujeeb T. and Hussein, Ibnelwaleed A. and Ahmed, Musa E.M. and Saad, Mohammed A. and Aparicio, Santiago}, journal = {Journal of Molecular Liquids}, publisher = {Elsevier B.V.}, volume = {302}, pages = {112500}, year = {2020}, keywords = {Ab Initio molecular dynamics,Borax,Chelating agent,Dissolution,Oilfield,Pyrite}, doi = {10.1016/j.molliq.2020.112500}, }  Abdulmujeeb T. Onawole & Ibnelwaleed A. Hussein, Effect of surface morphology on methane interaction with calcite : a DFT study, RSC Advances, Vol. 10(28), pp. 16669--16674 (2020) Abstract: Natural gas, consisting primarily of methane, is found in carbonate reservoirs of which calcite is major component. However, the complexity and heterogeneity of carbonate reservoirs remain a major challenge in estimating ultimate recovery. Herein, density functional theory calculations are employed to study the effect of surface morphology on the adsorption of CH4 on the surface of CaCO3 (calcite). Among the 9 different surface symmetries considered, the strongest adsorption (and consequently the largest adsorption capacity) of methane is found for the 110 surface of the material. In fact, the adsorption capacity of this surface is more than an order of magnitude larger than the one for the 104 surface, which is the lowest energy surface for the calcite. The obtained results are explained by structural analysis and charge calculations. These findings can be useful for the estimation of the ultimate gas recovery taking into account heterogeneous porosity and permeability of the carbonate reservoirs. BibTeX: @article{Onawole2020a, title = {Effect of surface morphology on methane interaction with calcite : a DFT study}, author = {Onawole, Abdulmujeeb T and Hussein, Ibnelwaleed A}, journal = {RSC Advances}, publisher = {Royal Society of Chemistry}, volume = {10}, number = {28}, pages = {16669--16674}, year = {2020}, doi = {10.1039/D0RA02471F}, url = {http://dx.doi.org/10.1039/D0RA02471F}, }  Vinay Panwar & Kaushik Pal, Influence of addition of selective metallic species on mechanical properties of graphene/acrylonitrile-butadiene-styrene composites, Polymer Composites, Vol. 41(4), pp. 1636--1648 (2020) defects,graphene,polymer-matrix composites (PMCs),thermomechanical properties,virtual nanolab Abstract: In this work, we have studied the comparative effects of vacancies and the addition of two different metallic species (ie, boron and nickel) on mechanical properties of reduced graphene oxide (rGO) with the help of an atomistic simulation toolkit. Calculations related to elastic constants, stress distribution, and localized stresses have shown that the doping of boron has a promising ability to overcome the loss in mechanical properties of a single layer graphene sheet which generally degrades due to the presence of vacancies. Though nickel is also having good mechanical properties and chemical activity but unfavorable for being used as a dopant in graphene. This should be due to the larger atomic size of nickel atoms which creates high localized stresses in the predefined structure of graphene. The presence of these metallic species in doped-rGO has been experimentally confirmed with the help of Raman spectroscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. Finally, the composites prepared with doped-rGO and acrylonitrile-butadiene-styrene have shown that nearly 7% doping of boron in rGO improved the tensile strength by 27%, tensile modulus by 8% and storage modulus by 53%. BibTeX: @article{Panwar2020, title = {Influence of addition of selective metallic species on mechanical properties of graphene/acrylonitrile-butadiene-styrene composites}, author = {Panwar, Vinay and Pal, Kaushik}, journal = {Polymer Composites}, publisher = {John Wiley and Sons Inc.}, volume = {41}, number = {4}, pages = {1636--1648}, year = {2020}, keywords = {defects,graphene,polymer-matrix composites (PMCs),thermomechanical properties,virtual nanolab}, doi = {10.1002/pc.25485}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pc.25485}, }  M. Shunaid Parvaiz, Khurshed A. Shah, G.N. Dar & Prabhakar Misra, Computational modeling of carbon nanotubes for photoresistor applications, Solid State Communications, Vol. 309 pp. 113831 (2020) Carbon nanotubes,Doping,Optoelectronics,Photoresistor Abstract: In this paper, photoresistive properties in pristine and homogeneously boron and nitrogen doped semiconducting single-walled carbon nanotubes is studied. The calculations are based on density functional theory in combination with Non-Equilibrium Greens Function formalism. The resistance in the SWCNT models is found to decrease with the increasing flux levels. At low electrode voltages, nitrogen doped model shows more photoresistive effect while at high electrode voltages, the most significant photoresistive effect is found in boron doped model. The study reveals that the resistance of the proposed SWCNT systems is dependent on the light intensity, and the conventional boron and nitrogen doping increases the photoresistance by manifold. The models are promising for wide range of applications in the future electronic industry. BibTeX: @article{Parvaiz2020, title = {Computational modeling of carbon nanotubes for photoresistor applications}, author = {Parvaiz, M. Shunaid and Shah, Khurshed A. and Dar, G. N. and Misra, Prabhakar}, journal = {Solid State Communications}, publisher = {Elsevier Ltd}, volume = {309}, pages = {113831}, year = {2020}, keywords = {Carbon nanotubes,Doping,Optoelectronics,Photoresistor}, doi = {10.1016/j.ssc.2020.113831}, }  J. Princy Maria, V. Nagarajan & R. Chandiramouli, Boron trifluoride interaction studies on graphdiyne nanotubes – A first-principles insight, Chemical Physics Letters, Vol. 738 pp. 136841 (2020) BF3,Charge transfer,Graphdiyne,Nanotube Abstract: We investigated the adsorption of boron trifluoride (BF3) gas molecules on graphdiyne nanotube (G2YNT) based on first-principles studies. We ensured the stability of G2YNT using cohesive energy and found stable. G2YNT shows semiconductor properties. Thus, it is used as the base material to adsorb BF3 gas molecules. The band structure modification and changes in the electron density is noticed via the projected density of states (PDOS) spectrum. Also, the electron density variation in G2YNT reveals the adsorption of BF3 molecules. The results of the work suggest that G2YNT is a promising material to perceive the existence of toxic BF3 molecules. BibTeX: @article{PrincyMaria2020, title = {Boron trifluoride interaction studies on graphdiyne nanotubes – A first-principles insight}, author = {Princy Maria, J. and Nagarajan, V. and Chandiramouli, R.}, journal = {Chemical Physics Letters}, publisher = {Elsevier B.V.}, volume = {738}, pages = {136841}, year = {2020}, keywords = {BF3,Charge transfer,Graphdiyne,Nanotube}, doi = {10.1016/j.cplett.2019.136841}, }  Xiaofei Qu, Zhaoqun Gao, Meihua Liu, Hongjie Zhai, Liang Shi, Yang Li & Hongbing Song, In-situ synthesis of Bi2S3 quantum dots for enhancing photodegradation of organic pollutants, Applied Surface Science, Vol. 501 pp. 144047 (2020) ,Bi2S3 quantum dots,Hetero-structure,Organic pollutants,Photocatalysts Abstract: Bismuth-based semiconductor materials have been considered as potential and green technology to alleviate various organic pollutants in recent years. In this work, we modified the Bi4NbO8Cl semiconductor via developing hetero-structure to overcome the shortcoming of fast recombination of electrons and holes. Bi2S3 quantum dots with Bi4NbO8Cl were successfully in-situ synthesized by the hydrothermal method, which were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and UV–vis diffuse reflectance spectroscopy. The Bi2S3/Bi4NbO8Cl hetero-structure with broad light absorption region and low recombination efficiency was employed to photodegrade the organic pollutants (rhodamine B, Rh-B) under visible-light irradiation. It exhibited an enhanced photocatalytic degradation of Rh-B compared to Bi4NbO8Cl and Bi2S3, due to the in-situ synthesized Bi2S3 quantum dots that could effectively separate the photo-induced electron-hole pairs and suppress their recombination. Besides, the DFT data further explained the interfacial properties of Bi2S3/Bi4NbO8Cl. Thus, this work provides a unique idea in the design of novel photocatalysts, thereby promoting their potential application in industry. BibTeX: @article{Qu2020, title = {In-situ synthesis of Bi2S3 quantum dots for enhancing photodegradation of organic pollutants}, author = {Qu, Xiaofei and Gao, Zhaoqun and Liu, Meihua and Zhai, Hongjie and Shi, Liang and Li, Yang and Song, Hongbing}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {501}, pages = {144047}, year = {2020}, keywords = {,Bi2S3 quantum dots,Hetero-structure,Organic pollutants,Photocatalysts}, doi = {10.1016/j.apsusc.2019.144047}, }  Marco Ragone, Vitaliy Yurkiv, Boao Song, Ajaykrishna Ramsubramanian, Reza Shahbazian-Yassar & Farzad Mashayek, Atomic column heights detection in metallic nanoparticles using deep convolutional learning, Computational Materials Science, Vol. 180 pp. 109722 (2020) Atomic column heights,Convolutional neural networks,Deep learning,Metallic nanoparticles Abstract: The physico-chemical and mechanical properties of metallic (e.g., Au, Pt) nanoparticle complexes highly depend on the order and the distribution of their atomic structure. While transmission electron microscopy (TEM) provides the highest spatial resolution to an image of the nanoparticle's atomic structure, it is time consuming and cumbersome to estimate the atomic column height from the two-dimensional projected TEM images. With continued progress of in-situ or operando TEM techniques in discovery of nanoscale science, it is paramount to develop artificial intelligence approaches that can be integrated with real-time TEM imaging. In this work, we present a modeling framework based upon deep learning approach (i.e., convolutional neural network – CNN) for the detection of the atomic column heights in the experimental high-resolution transmission electron microscopy (HRTEM) images of gold nanoparticles of different sizes. For this purpose, we propose a method for the generation of the training dataset based on the Wulff construction, in order to bring a physically realistic treatment to the network's learning process. Moreover, we introduce a model based on the regression scheme, as a valid alternative to a classification approach reported in the prior literature. In addition to counting atoms in verity of columns and nanoparticles, the model also provides insights concerning the experimental conditions suitable for the appropriate identification of atomic column heights by the neural network. Thus, the developed modeling approach establishes a basis for accelerated or ‘on-the-fly' analysis of nanoparticles as well as a framework for extending deep learning models to broad applications in nanoscience. BibTeX: @article{Ragone2020, title = {Atomic column heights detection in metallic nanoparticles using deep convolutional learning}, author = {Ragone, Marco and Yurkiv, Vitaliy and Song, Boao and Ramsubramanian, Ajaykrishna and Shahbazian-Yassar, Reza and Mashayek, Farzad}, journal = {Computational Materials Science}, publisher = {Elsevier B.V.}, volume = {180}, pages = {109722}, year = {2020}, keywords = {Atomic column heights,Convolutional neural networks,Deep learning,Metallic nanoparticles}, doi = {10.1016/j.commatsci.2020.109722}, }  D.P. Rai, Tuan V. Vu, Amel Laref, M.P. Ghimire, P.K. Patra & Sunita Srivastava, Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites, Nano-Structures and Nano-Objects, Vol. 21 pp. 100404 (2020) Band structure,Dielectric constant,GGA,LCAO,Optical absorption Abstract: Herein, we have studied the electronic and optical properties of S-sites vacancy defect monolayer (ML) MoS2 from density functional theory (DFT) based on the linear combination of atomic orbitals (LCAO). ML-MoS2 is an intrinsic semiconductor having direct electronic band gap of ∼1.82 eV. This system is highly sensitive to vacancy defect due to the significant changes in characteristics of fully occupied and unoccupied orbitals near Fermi energy (EF). On increasing the concentration of random vacancy defects ML-MoS2 exhibits a diminishing semiconducting band gap. Also the profile of electronic band gap changes from direct to indirect as well as the shifting of the EF. The semiconducting behaviour is preserved up to 25% vacancy defects, above which occurs a semiconductor-metal transition. These features arise due to the Mo-d and S-p states and attributed to the photoluminescence for making MoS2 a promising material for opto-electronic devices. To investigate the opto-electronic response we have calculated the dielectric function (ϵ), refractive index (n), and absorption coefficient (α) as a function of incident photon energy (ħω). BibTeX: @article{Rai2020, title = {Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites}, author = {Rai, D. P. and Vu, Tuan V. and Laref, Amel and Ghimire, M. P. and Patra, P. K. and Srivastava, Sunita}, journal = {Nano-Structures and Nano-Objects}, publisher = {Elsevier B.V.}, volume = {21}, pages = {100404}, year = {2020}, keywords = {Band structure,Dielectric constant,GGA,LCAO,Optical absorption}, doi = {10.1016/j.nanoso.2019.100404}, }  Shivani Rani & Soumya Jyoti Ray, Two-dimensional C3N based sub-10 nanometer Biosensor, Physical Chemistry Chemical Physics, (2020) Abstract: Detection and sequencing of various nucleobases are of immense usefulness that can revolutionize future medical diagnostics procedures. On the other hand, the newly discovered 2D material, C3N has demonstrated supreme...Detection and sequencing of various nucleobases are of immense usefulness that can revolutionize future medical diagnostics procedures. On the other hand, the newly discovered 2D material, C3N has demonstrated supreme potential for future nanoelectronic and spintronic developments due to its unique sets of electronic properties and structural similarity with graphene. Here, we have in- vestigated the effect of various nucleobases in the close vicinity of a C3N nanoribbon. Our extensive calculations revealed significant changes in the transport behaviour in the presence of DNA/RNA molecules. The transport response can be further modified through the (i) incorporation of doping, (ii) presence of defects and (iii) concentration of the adsorbed molecule etc. Furthermore, in the presence of a gate voltage in a Field-effect transistor (FET) geometry, the conductivity response can be improved significantly with a change ∼ 100% in the presence of an adsorbed molecule. The observation of negative differential resistance (NDR) in the C3N system has also been reported here for the first time. Our current observation demonstrates the usefulness of C3N system as a next generation bio-sensor for the sequencing of various nucleobases, offering new leads for future developments in bioelectronics, superior sensing architectures and sustainable designs. BibTeX: @article{Rani2020, title = {Two-dimensional C3N based sub-10 nanometer Biosensor}, author = {Rani, Shivani and Ray, Soumya Jyoti}, journal = {Physical Chemistry Chemical Physics}, publisher = {Royal Society of Chemistry (RSC)}, year = {2020}, doi = {10.1039/d0cp00546k}, }  Muhammad Haroon Rashid, Ants Koel, Toomas Rang & Mehadi Hasan Ziko, Simulations of Benzene and Hydrogen-Sulfide Gas Detector Based on Single-Walled Carbon Nanotube over Intrinsic 4H-SiC Substrate, Micromachines, Vol. 11(5), pp. 453 (2020) ,4H,SiC,benzene,carbon nanotube,detector,hydrogen sulfide,photocurrent,sensor Abstract: Carbon nanotubes (CNTs)-based sensors have gained significant importance due to their tremendous electrical and physical attributes. CNT-based gas sensors have high sensitivity, stability, and fast response time compared to that of solid-state sensors. On exposure to a large variety of organic and inorganic compounds, the conductivity of CNT changes. This change in electrical conductivity is being used as a detection signal to detect different target molecules. Hydrogen-sulfide and benzene are hazardous gases that can cause serious health issues in humans. Therefore, it is mandatory to detect their presence in industrial and household environments. In this article, we simulated CNT-based benzene and hydrogen-sulfide sensor with a nanoscale semiconductor device simulator—Quantumwise Atomistix Toolkit (ATK). The change in the device density of states, electric current, and photocurrent in the presence of target molecules have been calculated. The change in photocurrent in the presence of target molecules has been proposed as a novel detection mechanism to improve the sensor selectivity and accuracy. This change in photocurrent as well as electric current in the presence of target molecules can be used simultaneously as detection signals. Our intension in the future is to physically fabricate this simulated device and use photocurrent as well as electric current as detection mechanisms. BibTeX: @article{Rashid2020, title = {Simulations of Benzene and Hydrogen-Sulfide Gas Detector Based on Single-Walled Carbon Nanotube over Intrinsic 4H-SiC Substrate}, author = {Rashid, Muhammad Haroon and Koel, Ants and Rang, Toomas and Ziko, Mehadi Hasan}, journal = {Micromachines}, publisher = {Multidisciplinary Digital Publishing Institute}, volume = {11}, number = {5}, pages = {453}, year = {2020}, keywords = {,4H,SiC,benzene,carbon nanotube,detector,hydrogen sulfide,photocurrent,sensor}, doi = {10.3390/mi11050453}, url = {https://www.mdpi.com/2072-666X/11/5/453}, }  Muhammad Haroon Rashid, Ants Koel & Toomas Rang, Simulations of graphene nanoribbon field effect transistor for the detection of propane and butane gases: A first principles study, Nanomaterials, Vol. 10(1), pp. 98 (2020) Butane,Carbon dioxide,Detector,Field effect transistor,Gas sensor,Graphene nanoribbon,Humidity,Nitrogen,Oxygen,Propane,Water Abstract: During the last few years graphene has emerged as a potential candidate for electronics and optoelectronics applications due to its several salient features. Graphene is a smart material that responds to any physical change in its surrounding environment. Graphene has a very low intrinsic electronic noise and it can detect even a single gas molecule in its proximity. This property of graphene makes is a suitable and promising candidate to detect a large variety of organic/inorganic chemicals and gases. Typical solid state gas sensors usually requires high operating temperature and they cannot detect very low concentrations of gases efficiently due to intrinsic noise caused by thermal motion of charge carriers at high temperatures. They also have low resolution and stability issues of their constituent materials (such as electrolytes, electrodes, and sensing material itself) in harsh environments. It accelerates the need of development of robust, highly sensitive and efficient gas sensor with low operating temperature. Graphene and its derivatives could be a prospective replacement of these solid-state sensors due to their better electronic attributes for moderate temperature applications. The presence of extremely low intrinsic noise in graphene makes it highly suitable to detect a very low concentration of organic/inorganic compounds (even a single molecule ca be detected with graphene). In this article, we simulated a novel graphene nanoribbon based field effect transistor (FET) and used it to detect propane and butane gases. These are flammable household/industrial gases that must be detected to avoid serious accidents. The effects of atmospheric oxygen and humidity have also been studied by mixing oxygen and water molecules with desired target gases (propane and butane). The change in source-to-drain current of FET in the proximity of the target gases has been used as a detection signal. Our simulated FET device showed a noticeable change in density of states and IV-characteristics in the presence of target gas molecules. Nanoscale simulations of FET based gas sensor have been done in Quantumwise Atomistix Toolkit (ATK). ATK is a commercially available nanoscale semiconductor device simulator that is used to model a large variety of nanoscale devices. Our proposed device can be converted into a physical device to get a low cost and small sized integrated gas sensor. BibTeX: @article{Rashid2020a, title = {Simulations of graphene nanoribbon field effect transistor for the detection of propane and butane gases: A first principles study}, author = {Rashid, Muhammad Haroon and Koel, Ants and Rang, Toomas}, journal = {Nanomaterials}, publisher = {MDPI AG}, volume = {10}, number = {1}, pages = {98}, year = {2020}, keywords = {Butane,Carbon dioxide,Detector,Field effect transistor,Gas sensor,Graphene nanoribbon,Humidity,Nitrogen,Oxygen,Propane,Water}, doi = {10.3390/nano10010098}, url = {https://www.mdpi.com/2079-4991/10/1/98}, }  Talem Rebeda Roy & Arijit Sen, Conformation controllable inelastic charge transport and shot noise behavior in metal-string single molecular devices, Applied Surface Science, Vol. 508 pp. 145196 (2020) IETS,Metal-string complex,NEGF-DFT,Quantum interference,Shot noise,Single-molecule device Abstract: It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional theory and non-equilibrium Green's function formalism, we explore here the effect of junction heterogeneity on inelastic charge transport in various metal-string based single-molecule devices. The constituent active elements being sensitive to the resonant levels, transition metal centers are found to influence stretching, bending, and torsional excitation modes, while rocking and scissoring modes are controlled largely by the axial ligands. For certain molecular conformations and electrode orientations, phonon-assisted quantum interference effect may crop up, leading to the suppression of higher wavenumber vibrational modes. The resulting inelastic spectra are likely to take the shape of dominant Fano resonance or anti-resonance, depending on whether phonons are emitted or absorbed. Such nanoscale quantum interference effect is manifested especially in those metal-string molecular junctions for which the energy gap (between localized and delocalized virtual states) lies well within the optical phonon energies (ΔE|HOMO-LUMO| textless 40 meV). It also turns out that single molecular shot noise can exhibit nearly Poissonian behavior if the inter-channel tunneling through frontier orbitals is accompanied by phonon absorption or emission following a slow relaxation process. Charge transport properties across metal-string complexes can thus potentially be tuned by selective architecture of the metal centers and also, by preferred orientation of nanoscale electrodes in a bid to build up molecular devices with desirable controllability. BibTeX: @article{Roy2020, title = {Conformation controllable inelastic charge transport and shot noise behavior in metal-string single molecular devices}, author = {Roy, Talem Rebeda and Sen, Arijit}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {508}, pages = {145196}, year = {2020}, keywords = {IETS,Metal-string complex,NEGF-DFT,Quantum interference,Shot noise,Single-molecule device}, doi = {10.1016/j.apsusc.2019.145196}, }  Sara Rozas, Mert Atilhan & Santiago Aparicio, Insights on (C, BN, Si, Ge, MoS 2 ) Nanotubes in Reline Deep Eutectic Solvent, The Journal of Physical Chemistry B, (2020) Abstract: The properties of carbon, boron nitride, silicon, germanium, and molybdenum disulfide nanotubes in reline (cholinium chloride + urea) deep eutectic solvents were studied by using classical molecula... BibTeX: @article{Rozas2020, title = {Insights on (C, BN, Si, Ge, MoS 2 ) Nanotubes in Reline Deep Eutectic Solvent}, author = {Rozas, Sara and Atilhan, Mert and Aparicio, Santiago}, journal = {The Journal of Physical Chemistry B}, publisher = {American Chemical Society (ACS)}, year = {2020}, doi = {10.1021/acs.jpcb.0c01253}, }  Baisheng Sa, Rui Xiong, Cuilian Wen, Yan-Ling Li, Peng Lin, Qilang Lin, Masakazu Anpo & Zhimei Sun, Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca 3 Si, The Journal of Physical Chemistry C, Vol. 124(14), pp. 7683--7690 (2020) Abstract: Inorganic electrides have gained remarkable attention for their intrinsic physical properties derived from loosely bound anionic electrons. Herein, using ab initio evolutionary structure search, we found that the formulation of Ca and Si with the stoichiometric ratio of 3:1 can be stabilized under mildly external pressure, where the hexagonal P63/mmc phase is the most stable structure under a wide pressure range from 13.5 to 104 GPa. Based on the analysis of the electrostatic difference potential as an identifier of electrides, together with the electronic structure and electron localization function results, we have identified the P63/mmc Ca3Si as the one-dimensional (1D) electride, whose chemical formula could be expressed as [Ca3Si]2+:2e–. Interestingly, the electron mobility and the electron–phonon interaction strength of P63/mmc Ca3Si electride present the strong electronic anisotropy, illustrating the 1D electron confinement nature. Moreover, due to the strong electron–phonon coupling between interstitial electrons and phonons from Ca atoms, the P63/mmc Ca3Si exhibits superconductivity with a predicted superconducting transition temperature Tc of about 17.6 K at 100 GPa, which is the highest among the already known 1D electrides. Our works provide new insight into new thermodynamically stable related alkaline earth based electrides and their potential for high performance in electronics and catalytic applications. BibTeX: @article{Sa2020, title = {Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca 3 Si}, author = {Sa, Baisheng and Xiong, Rui and Wen, Cuilian and Li, Yan-Ling and Lin, Peng and Lin, Qilang and Anpo, Masakazu and Sun, Zhimei}, journal = {The Journal of Physical Chemistry C}, publisher = {American Chemical Society (ACS)}, volume = {124}, number = {14}, pages = {7683--7690}, year = {2020}, doi = {10.1021/acs.jpcc.0c00921}, }  Dipankar Saha, Abin Varghese & Saurabh Lodha, Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for near Infrared/Short-wave Infrared Photodetection, ACS Applied Nano Materials, Vol. 3(1), pp. 820--829 (2020) atomistic model,density functional theory (DFT),nonequilibrium Green's function (NEGF),photodetection,transition metal dichalcogenides (TMDs),van der Waals (vdW) heterostructures Abstract: In this work, heterostructures formed with vertical stacking of two-dimensional (2D) layered materials are systematically studied. Considering near infrared (NIR)/short-wave-infrared (SWIR) photodetection, van der Waals (vdW) heterostructures with various possible combinations of group-6 and group-7 monolayer transition metal dichalcogenides (TMDs) are explored. Single-layer distorted 1T ReS2, being a dynamically stable semiconducting material, is adopted as the group-7 constituent. On the other hand, as group-6 constituents, five different semiconducting monolayer TMDs, viz., MoS2, WS2, MoSe2, WSe2, and MoTe2 have been chosen. A rational selection of group-6 TMDs based on intrinsic properties of individual materials as well as their heterointerfaces with single-layer ReS2 is demonstrated here to obtain type-II vdW heterostructures which can ensure efficient generation, separation, and collection of charge carriers resulting in significant improvement in photodetection metrics. BibTeX: @article{Saha2020, title = {Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for near Infrared/Short-wave Infrared Photodetection}, author = {Saha, Dipankar and Varghese, Abin and Lodha, Saurabh}, journal = {ACS Applied Nano Materials}, publisher = {American Chemical Society}, volume = {3}, number = {1}, pages = {820--829}, year = {2020}, keywords = {atomistic model,density functional theory (DFT),nonequilibrium Green's function (NEGF),photodetection,transition metal dichalcogenides (TMDs),van der Waals (vdW) heterostructures}, doi = {10.1021/acsanm.9b02342}, }  Sabyasachi Sen & Rinki Bhowmick, Graphitic Carbon Nitride G-C 4N 3 a Potential Nano-Capacitor, SSRN Electronic Journal, (2020) ,Mulliken populations,Quantum Capacitance,graphitic system Abstract: An imperative quest for overcoming the crisis of alternative source of energy ignited an extensive search for a nano storage device. Herein we report an idea of nanocapacitor Graphitic Carbon Nitride (g-C4N3) where a quantum capaciance has been calculated by charge transfer method and the value of the capacitance is reported to be 0.046 x 10-19 farad, which is comparable to the hitherto reported supercapctiors. BibTeX: @article{Sen2020, title = {Graphitic Carbon Nitride G-C 4N 3 a Potential Nano-Capacitor}, author = {Sen, Sabyasachi and Bhowmick, Rinki}, journal = {SSRN Electronic Journal}, publisher = {Elsevier BV}, year = {2020}, keywords = {,Mulliken populations,Quantum Capacitance,graphitic system}, doi = {10.2139/ssrn.3512734}, }  Alaa Shaheen, Wael Othman, Muhammad Ali & Nacir Tit, Catalyst-induced gas-sensing selectivity in ZnO nanoribbons: Ab-initio investigation at room temperature, Applied Surface Science, Vol. 505 pp. 144602 (2020) Ab-initio calculations,Chemisorption/physisorption: Adsorbates on surface,Gas-sensing,Surface structure,reactivity and catalysis,semiconducting transition-metal oxides Abstract: The functionalization of ZnO nano-ribbons (ZnO-NRs) to yield gas-sensing selectivity is theoretically investigated. Transition metals (e.g., Pt, Pd, Fe, Ag, Au) are used as catalyst adatoms on ZnO-NRs and tested against their propensity to selectivity sense pollutant gases such as: H2, H2S and CO2. The computational method, based on a combination of density-functional theory (DFT) with non-equilibrium Green's function (NEGF) formalism, is used to probe both the adsorption and the transport properties, essential in the study of the gas-sensing response. The results show that both Pt and Pd have poor selectivity toward any gas at room temperature (RT). This is consistent with experimental reports that selectivity can be achieved only at high temperatures (e.g., T ≈ 400 °C in case of Pt catalyst). On the other hand, the selectivity towards H2S can be achieved using either Ag or Au and towards CO2 using Fe, at RT. These latter results are further corroborated with experimental evidence. BibTeX: @article{Shaheen2020, title = {Catalyst-induced gas-sensing selectivity in ZnO nanoribbons: Ab-initio investigation at room temperature}, author = {Shaheen, Alaa and Othman, Wael and Ali, Muhammad and Tit, Nacir}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {505}, pages = {144602}, year = {2020}, keywords = {Ab-initio calculations,Chemisorption/physisorption: Adsorbates on surface,Gas-sensing,Surface structure,reactivity and catalysis,semiconducting transition-metal oxides}, doi = {10.1016/j.apsusc.2019.144602}, }  Varun Sharma & Pankaj Srivastava, Probing Gold-Doped Germanene Nanoribbons for Nanoscale Interconnects Under DFT-NEGF Framework, Journal of Electronic Materials, Vol. 49(6), pp. 3938--3946 (2020) Au-doping,Germanene nanoribbon,I–V characteristics,metal interconnects Abstract: Gold-doped germanene nanoribbons (Au-GeNRs) are investigated for their potential as interconnects, using density functional theory combined with nonequilibrium Green's function formalism. Various stable doping sites for both zigzag and armchair GeNRs (ZGeNR and AGeNR) are investigated. Based on formation energy (EFE) analysis, all considered Au-GeNRs are revealed to be thermodynamically stable. The analysis also shows that near-edge-doped ZGeNR (with EFE= - 3.46 eV) is the most stable configuration. It is shown through E- k structures and density-of-states profiles that Au-doping results in metallic GeNR irrespective of the edge states and ribbon width. To further explore the prospects for the use of Au-doped GeNR for interconnect applications, important small-signal dynamic parameters (including RQ, LK, and CQ) for various doped configurations are explored. The present investigations also take into account the effect of bias voltage on RQ, LK, CQ. It is revealed that, with the exception of the edge-doped ZGeNR configuration, bias voltage has a prominent effect on these parameters for every configuration. Thus, edge-doped ZGeNR (with LK= 4.41 nH/μ m, CQ= 4.21 pF/cm) represents a potential candidate for nanoscale interconnect applications among the considered configurations. BibTeX: @article{Sharma2020, title = {Probing Gold-Doped Germanene Nanoribbons for Nanoscale Interconnects Under DFT-NEGF Framework}, author = {Sharma, Varun and Srivastava, Pankaj}, journal = {Journal of Electronic Materials}, publisher = {Springer}, volume = {49}, number = {6}, pages = {3938--3946}, year = {2020}, keywords = {Au-doping,Germanene nanoribbon,I–V characteristics,metal interconnects}, doi = {10.1007/s11664-020-08104-y}, }  Yanyan Shi, Can Wang, Minghui Shen, Tianxing Wang & Meng Wang, Exploring the spin polarization and electronic transport properties for zigzag MoS2 nanoribbons with antisite defects, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 119 pp. 113968 (2020) Antisite defects,Electronic transport,Spin-polarization,ZMoS2NRs Abstract: The spin polarization and electronic transport of zigzag MoS2 nanoribbons (ZMoS2NRs) with two kinds of antisite defects are explored based on density functional theory and nonequilibrium Green's function. The study of the band structure indicates that the defective ZMoS2NRs keep the metallic property under antisite defects. From the transmission spectra under the zero bias voltage, it can be observed that the spin up and spin down transmission coefficients at the Fermi level become smaller for the defective two-probe devices when compared with the perfect ZMoS2NRs. It suggests that the antisite defects will suppress the transport ability. An obvious negative differential resistance (NDR) phenomenon can be seen from the spin-resolved current-voltage curves for the perfect and defective devices. Due to the antisite defects, the current flowing through the two defective devices is lower than that of the perfect counterpart. Besides, the reduced hop current and bond current in the spin down pathway cause the dramatic drop of the spin down current. An excellent spin filtering effect is found in the ZMoS2NRs with antisite defects than the perfect ZMoS2NRs. BibTeX: @article{Shi2020, title = {Exploring the spin polarization and electronic transport properties for zigzag MoS2 nanoribbons with antisite defects}, author = {Shi, Yanyan and Wang, Can and Shen, Minghui and Wang, Tianxing and Wang, Meng}, journal = {Physica E: Low-Dimensional Systems and Nanostructures}, publisher = {Elsevier B.V.}, volume = {119}, pages = {113968}, year = {2020}, keywords = {Antisite defects,Electronic transport,Spin-polarization,ZMoS2NRs}, doi = {10.1016/j.physe.2020.113968}, }  H.L. Shi, M.R. Song, Z.T. Jiang, Y.H. Ren & Q.Z. Han, Influence of edge passivation on the transport properties of the zigzag phosphorene nanoribbons, Physics Letters A, pp. 126486 (2020) ,PhosphoreneCurrent-voltage characteristicsEdge pas Abstract: By using first-principles calculation based on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of zigzag phosphorene nanoribbons (ZPNRs). The edges of the ZPNRs can be passivated in three ways named W1, W2, W3. These calculated results show that the electronic transport properties of the ZPNRs can be seriously influenced by the edge passivation ways, and the transport is determined by both the two edges and the interaction between them. Moreover, we find the width of the ZPNR can switch on or switch off the transport channel of the W3-type ZPNR. Furthermore, we present the transmission spectra, the band structures of both left and right electrodes, the molecular energy levels, and transmission eigenstates of the H-S-passivated W3-type ZPNRs to uncover the transport mechanism. This study provides a theoretical support for designing the related nanodevices by changing the passivation ways, which is an effective route for tuning the electronic structures and the transport properties of the phosphorene nanoribbons. BibTeX: @article{Shi2020a, title = {Influence of edge passivation on the transport properties of the zigzag phosphorene nanoribbons}, author = {Shi, H.L. and Song, M.R. and Jiang, Z.T. and Ren, Y.H. and Han, Q.Z.}, journal = {Physics Letters A}, publisher = {Elsevier BV}, pages = {126486}, year = {2020}, keywords = {,PhosphoreneCurrent-voltage characteristicsEdge pas}, doi = {10.1016/j.physleta.2020.126486}, }  Yanyan Shi, Guangyu Lyu, Can Wang, Minghui Shen & Meng Wang, The spin-transport properties of single edge oxidized zigzag MoS2 nanoribbon, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 116 pp. 113783 (2020) Oxygen passivation,Spin-transport properties,Zigzag MoS2 nanoribbons Abstract: Based on density functional theory and combined with non-equilibrium Green's function, we investigate the electronic, magnetic and transport properties of zigzag MoS2 nanoribbons which is passivated by oxygen atoms at the single Mo edge (ZMoS2ONRs). At ferromagnetic ground magnetic state, the magnetic moment is found to concentrate on the non-passivated edge. Due to the oxygen passivation, the negative differential resistance effect discovered in the bare zigzag MoS2 nanoribbons disappears. Besides, the electron transport pathway is located at the passivated side and the transport current is mainly contributed by spin-down channels. The findings provide more possibilities for its application in spintronics and nanoelectronic devices. BibTeX: @article{Shi2020b, title = {The spin-transport properties of single edge oxidized zigzag MoS2 nanoribbon}, author = {Shi, Yanyan and Lyu, Guangyu and Wang, Can and Shen, Minghui and Wang, Meng}, journal = {Physica E: Low-Dimensional Systems and Nanostructures}, publisher = {Elsevier B.V.}, volume = {116}, pages = {113783}, year = {2020}, keywords = {Oxygen passivation,Spin-transport properties,Zigzag MoS2 nanoribbons}, doi = {10.1016/j.physe.2019.113783}, }  Gaurav Sikri & Ravinder Singh Sawhney, First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes, Journal of Molecular Modeling, Vol. 26(4), pp. 1--11 (2020) HOMO,LUMO,Molecular rectifier,Negative differential resistance,Proteotronics,l-glutamic acid Abstract: Protein-based electronics is one of the emerging technology in which inventive electronic devices are being adduced and developed based on the selective actions of specific proteins. The explicit actions can be predicted if the building blocks of proteins (i.e., amino acids) are studied decorously. We emphasize our work on electronic transport properties of l-glutamic acid (i.e., l-amino acid) stringed to gold, silver, and copper electrodes, respectively, to form three distinct devices. For our calculations, we employ NEGF-DFT approach using self-consistent function. Electronic coupling and tunneling barriers between the molecule and the electrodes have been emphasized with an inception of delocalization of molecular orbitals within the device. We observe strong correlation between tunneling barrier and Mulliken charge transfer between molecule and electrodes. The asymmetrical carbon chain (-CH2) within the molecule exhibits negative differential resistance (NDR) and rectification ratio. The device using molecule with copper electrodes exhibits the highest peak to valley current ratio of 1.84. The rectification ratio of the device with gold, silver, and copper electrodes is 2.35, 2.25, and 15.62, respectively, at finite bias. These results yield fresh insight on the potential of l-glutamic acid like bio-molecule in the emerging field of proteotronics. BibTeX: @article{Sikri2020, title = {First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes}, author = {Sikri, Gaurav and Sawhney, Ravinder Singh}, journal = {Journal of Molecular Modeling}, publisher = {Springer}, volume = {26}, number = {4}, pages = {1--11}, year = {2020}, keywords = {HOMO,LUMO,Molecular rectifier,Negative differential resistance,Proteotronics,l-glutamic acid}, doi = {10.1007/s00894-020-4323-x}, }  Paramjot Singh, Deep Kamal Kaur Randhawa, Tarun, B.C. Choudhary, Gurleen Kaur Walia & Navjot Kaur, First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors, Journal of Molecular Modeling, Vol. 26(1), pp. 1--11 (2020) ,Density functional theory,Nanoribbon,Sensing,Zinc oxide Abstract: A study is done to check the sensing functionality of armchair zinc oxide (ZnO) nanoribbon towards uric acid. The main focus of the research is to observe the change in the electronic properties (adsorption energy, bandstructure and density of states) and transport properties (current-voltage characteristics) of nanoribbon on adsorption of uric acid. In this work, two armchair ZnO nanoribbons of width, N = 4 and 6 atoms are used, and additional variations are created in the nanoribbon by introducing defect and doping agent. Manganese is used as a dopant. The work reveals that chemisorption occurs only in the case of doping for both widths of nanoribbons, and there is an enormous increase in the conductivity of defective armchair ZnO nanoribbon with width, N = 6 as compared to others on adsorption of uric acid. All calculations are carried out using density functional theory (DFT) and non-equilibrium Green's function (NEGF). [Figure not available: see fulltext.]. BibTeX: @article{Singh2020, title = {First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors}, author = {Singh, Paramjot and Randhawa, Deep Kamal Kaur and Tarun and Choudhary, B. C. and Walia, Gurleen Kaur and Kaur, Navjot}, journal = {Journal of Molecular Modeling}, publisher = {Springer}, volume = {26}, number = {1}, pages = {1--11}, year = {2020}, keywords = {,Density functional theory,Nanoribbon,Sensing,Zinc oxide}, doi = {10.1007/s00894-019-4243-9}, }  Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld, Jess Wellendorff, Julian Schneider, Tue Gunst, Brecht Verstichel, Daniele Stradi, Petr A. Khomyakov, Ulrik G. Vej-Hansen, Maeng Eun Lee, Samuel T. Chill, Filip Rasmussen, Gabriele Penazzi, Fabiano Corsetti, Ari Ojanperä, Kristian Jensen, Mattias L.N. Palsgaard, Umberto Martinez, Anders Blom, Mads Brandbyge & Kurt Stokbro, QuantumATK: An integrated platform of electronic and atomic-scale modelling tools, Journal of Physics Condensed Matter, Vol. 32(1), (2020) ,atomic-scale modelling,density functional theory,first-principles simulations,force fields,non-equilibrium Green's function,semi-empirical methods,tight-binding Abstract: QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys. BibTeX: @article{Smidstrup2020, title = {QuantumATK: An integrated platform of electronic and atomic-scale modelling tools}, author = {Smidstrup, Søren and Markussen, Troels and Vancraeyveld, Pieter and Wellendorff, Jess and Schneider, Julian and Gunst, Tue and Verstichel, Brecht and Stradi, Daniele and Khomyakov, Petr A. and Vej-Hansen, Ulrik G. and Lee, Maeng Eun and Chill, Samuel T. and Rasmussen, Filip and Penazzi, Gabriele and Corsetti, Fabiano and Ojanperä, Ari and Jensen, Kristian and Palsgaard, Mattias L.N. and Martinez, Umberto and Blom, Anders and Brandbyge, Mads and Stokbro, Kurt}, journal = {Journal of Physics Condensed Matter}, volume = {32}, number = {1}, year = {2020}, keywords = {,atomic-scale modelling,density functional theory,first-principles simulations,force fields,non-equilibrium Green's function,semi-empirical methods,tight-binding}, doi = {10.1088/1361-648X/ab4007}, url = {https://iopscience.iop.org/article/10.1088/1361-648X/ab4007/meta}, }  Dong Xing Song, Yan Zheng Du, Wei Gang Ma & Xing Zhang, Hybrid percolation network in composite for selectively enhancing electrical and thermal conductivities, International Journal of Heat and Mass Transfer, Vol. 147 pp. 119014 (2020) ,Composite transport properties,Hybrid fillers,Percolation network,Selective enhancement Abstract: Filler percolation network can improve the transport properties in composite, which is usually coupling to enhance electrical and thermal conductivities even it is undesired. In the present study, we demonstrate that adding a spot of nanoparticles as secondary filler in composite can realize selectively enhancing the transport properties. For high thermal and low electrical conductivities, the electrical conductivity in hybrid composite (conductive nanoplate as primary filler) with dielectric nanosphere (NS) as second filler decreases by ∼98% (NS proportion in all filler, φNS/φ, is 0.2) than pure composite due to the abruption of conductive network by NS, while the change of thermal conductivity is negligible. For high electrical and low thermal conductivities, a ∼60% enhancement of electrical conductivity in hybrid composite with metallic NS as second filler is found at φNS/φ ∼ 0.14, and meanwhile, the thermal conductivity distinctly decreases. Our study shows a strategy to tailor the transport properties in composite, which may facilitate the applications of interfacial heat dissipation and thermoelectric conversion. BibTeX: @article{Song2020, title = {Hybrid percolation network in composite for selectively enhancing electrical and thermal conductivities}, author = {Song, Dong Xing and Du, Yan Zheng and Ma, Wei Gang and Zhang, Xing}, journal = {International Journal of Heat and Mass Transfer}, publisher = {Elsevier Ltd}, volume = {147}, pages = {119014}, year = {2020}, keywords = {,Composite transport properties,Hybrid fillers,Percolation network,Selective enhancement}, doi = {10.1016/j.ijheatmasstransfer.2019.119014}, }  M.R. Song, H.L. Shi, Z.T. Jiang, Y.H. Ren & Q.Z. Han, Transport properties of Z-shaped phosphorene nanoribbon devices, Modern Physics Letters B, (2020) Density functional theory,phosphorene nanoribbons,transport properties Abstract: By using first-principles calculations and the non-equilibrium Green's function, we theoretically study the electronic transport properties of a Z-shaped phosphorene nanoribbon (PNR) device, which is called ZSZ-PNR because it is composed of a left zigzag PNR electrode, an intermediate skewed armchair PNR (saPNR), and a right zigzag PNR electrode. First, we investigate the influences of the length and the width of the central saPNR on the ZSZ-PNR transport. The results show that the negative differential conductance (NDC) always appears in the case of the short central saPNR, and is independent of its width, while the NDC is inclined to vanish with the increase of the length. Also, an anomaly on the current-voltage (I-V) curves is observed for the ZSZ-PNR with a short saPNR. Next, the transport properties are analyzed according to the evolution of the energy bands of the electrodes, the molecular energy levels (MELs) of the central saPNR, as well as the transmission coefficients, the transmission eigenstates, and the eigenstates of the self-consistent Hamiltonian of the saPNR. Finally, we use a top gate and two parallel gates to manipulate the transport of the ZSZ-PNR, and find that all these gates can strengthen or suppress the ZSZ-PNR transport. BibTeX: @article{Song2020a, title = {Transport properties of Z-shaped phosphorene nanoribbon devices}, author = {Song, M. R. and Shi, H. L. and Jiang, Z. T. and Ren, Y. H. and Han, Q. Z.}, journal = {Modern Physics Letters B}, publisher = {World Scientific Publishing Co. Pte Ltd}, year = {2020}, keywords = {Density functional theory,phosphorene nanoribbons,transport properties}, doi = {10.1142/S0217984920502292}, }  M. Sowjanya, M. Shariq, Y. Alajlani, D. Pamu, R. Chowdhury, R. Jayaganthan & S.M. Taqiullah, Structural and Optical Properties of Pure Wurtzite ZnO under Uniaxial Strain Based on First-Principles Study, Acta Physica Polonica A, Vol. 137(3), pp. 361--367 (2020) /topics: uniaxial strain,ZnO,first-principles,optical properties Abstract: First-principles computation is used to examine lattice parameters, energy band gap and optical properties of ZnO under uniaxial strain. The calculation is carried out in uniaxial (c-axis) strain changing in the range from −5% to 5%. The simulations are based upon the Perdew-Burke-Ernzerhof form of generalize gradient approximation within the density functional theory. There is linear variation of lattice constant and linear boarding of energy band gap with uniaxial strain increment. Strain in the c-axis direction has prime contribution in the variation of energy band of ZnO. Absorption coefficient, optical properties comprising dielectric function (real and imaginary) and reflectivity of wurtzite ZnO are deduced. Diminishing of imaginary part of the dielectric function with the increase of uniaxial strain at low energy is observed in calculated results but imaginary part of the dielectric function is observed to increase with increasing uniaxial strain for energy greater than 5.0 eV and a blue shift is appeared in graph. Strained band gap of ZnO is larger than that of unstrained ZnO, which provides the theoretical reference value for the modulation of the band gap of ZnO. BibTeX: @article{Sowjanya2020, title = {Structural and Optical Properties of Pure Wurtzite ZnO under Uniaxial Strain Based on First-Principles Study}, author = {Sowjanya, M and Shariq, M and Alajlani, Y and Pamu, D and Chowdhury, R and Jayaganthan, R and Taqiullah, S.M.}, journal = {Acta Physica Polonica A}, volume = {137}, number = {3}, pages = {361--367}, year = {2020}, keywords = {/topics: uniaxial strain,ZnO,first-principles,optical properties}, doi = {10.12693/aphyspola.137.361}, }  Pankaj Srivastava, Abhishek & Neeraj K. Jaiswal, First-principles investigation of CO2 and NH3 adsorption on antimonene nanoribbons, Materials Today: Proceedings, (2020) AntimoneneNanoribbonDFTGas sensorElectronic proper Abstract: Through first-principles calculations, we have systematically examined the adsorption of CO2 and NH3 gas molecules on antimonene nanoribbons (SbNRs). The adsorption of CO2 and NH3 molecules on zigzag SbNR (ZSbNR) and armchair SbNR (ASbNR) is modeled with various possible configurations. Adsorption energy (Eads) is calculated to determine the most stable configurations. Electronic properties including band structure, DOS and charge transfer is calculated in order to observe the modification post adsorption. Present findings recommend that CO2 and NH3 gas molecules could be sensed through adsorption on SbNRs via changes in structural and electronic properties. BibTeX: @article{Srivastava2020, title = {First-principles investigation of CO2 and NH3 adsorption on antimonene nanoribbons}, author = {Srivastava, Pankaj and Abhishek and Jaiswal, Neeraj K.}, journal = {Materials Today: Proceedings}, publisher = {Elsevier BV}, year = {2020}, keywords = {AntimoneneNanoribbonDFTGas sensorElectronic proper}, doi = {10.1016/j.matpr.2020.01.293}, }  Jared C. Stanley, Felix Mayr & Alessio Gagliardi, Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics, Advanced Theory and Simulations, Vol. 3(1), pp. 1900178 (2020) density functional theory,feature engineering,lead‐free perovskites,machine learning,materials prediction Abstract: Compositional engineering of perovskites has enabled the precise control of material properties required for their envisioned applications in photovoltaics. However, challenges remain to address efficiency, stability, and toxicity simultaneously. Mixed lead-free and inorganic perovskites have recently demonstrated potential for resolving such issues but their composition space is gigantic, making it difficult to discover promising candidates even using high-throughput methods. A machine learning approach employing a generalized element-agnostic fingerprint is shown to rapidly and accurately predict key properties using a new database of 344 perovskites generated with density functional theory. Bandgap, formation energy, and convex hull distance are predicted using validation subsets to within 146 meV, 15 meV per atom, and 11 meV per atom, respectively. The resulting model is used to predict trends in entirely different chemical spaces, and perform rapid composition and configuration space sampling without the need for expensive ab initio simulations. BibTeX: @article{Stanley2020, title = {Machine Learning Stability and Bandgaps of Lead‐Free Perovskites for Photovoltaics}, author = {Stanley, Jared C. and Mayr, Felix and Gagliardi, Alessio}, journal = {Advanced Theory and Simulations}, publisher = {Wiley}, volume = {3}, number = {1}, pages = {1900178}, year = {2020}, keywords = {density functional theory,feature engineering,lead‐free perovskites,machine learning,materials prediction}, doi = {10.1002/adts.201900178}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900178}, }  Karol Strutyŉski, Aurelio Mateo‐Alonso & Manuel Melle‐Franco, Clar Rules the Electronic Properties of 2D pi‐Conjugated Frameworks: Mind the Gap, Chemistry – A European Journal, pp. chem.201905087 (2020) Clar's rule,acenes,covalent organic frameworks,holey graphene,kekulene Abstract: The key electronic properties of a family of 2D frameworks structurally convergent with holey graphenes were studied. The bandgap of these materials decreases monotonically with size, showing a common trend with anthracenes and kekulenes. This was rationalized by Clar's sextet rule, which reveals a direct relationship between the molecular systems and the 2D frameworks. In addition, a detailed benchmark against experimental data showcased the high quality of the models, which reproduce accurately available electronic properties. Overall, it was shown that DFT can be used to screen and understand the intrinsic bandgaps and electrochemistry potentials for technological applications prior to the synthesis of pi‐conjugated porous materials. BibTeX: @article{Strutynski2020, title = {Clar Rules the Electronic Properties of 2D pi‐Conjugated Frameworks: Mind the Gap}, author = {Strutyŉski, Karol and Mateo‐Alonso, Aurelio and Melle‐Franco, Manuel}, journal = {Chemistry – A European Journal}, publisher = {Wiley}, pages = {chem.201905087}, year = {2020}, keywords = {Clar's rule,acenes,covalent organic frameworks,holey graphene,kekulene}, doi = {10.1002/chem.201905087}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201905087}, }  Harshika Suman, Reena Srivastava, Sadhna Shrivastava, Anurag Srivastava, A.P. Jacob & C.S. Malvi, DFT analysis of H2S adsorbed zigzag and armchair graphene nanoribbons, Chemical Physics Letters, Vol. 745 pp. 137280 (2020) Adsorption,Armchair,Conductance,GNR,H2S,I-V,Recovery time,Sensitivity,Zigzag Abstract: Armchair (A) and zigzag (Z) type graphene nanoribbons (GNR) have been investigated for its suitability to sense the toxic H2S gas, by using density functional theory (DFT) based ab-initio approach. On adsorption of H2S, the variations in original metallic behaviour of ZGNR and semiconducting behaviour of AGNR has further been analysed by observing the conductance and bandgap variation as a function of H2S distance from GNR surface. The HOMO-LUMO profiles have also been analysed to understand the chemistry of GNRs and H2S molecule. Further, the current-voltage characteristics in presence of H2S near the nanoribbon surface, also shows the sensing of H2S, discussed in terms of that the current in both the nanoribbons increases due to H2S presence. The computed sensitivity confirms the zigzag GNR as better sensor than its armchair counterpart however, relatively with less recovery time than its zigzag counterpart. BibTeX: @article{Suman2020, title = {DFT analysis of H2S adsorbed zigzag and armchair graphene nanoribbons}, author = {Suman, Harshika and Srivastava, Reena and Shrivastava, Sadhna and Srivastava, Anurag and Jacob, A. P. and Malvi, C. S.}, journal = {Chemical Physics Letters}, publisher = {Elsevier B.V.}, volume = {745}, pages = {137280}, year = {2020}, keywords = {Adsorption,Armchair,Conductance,GNR,H2S,I-V,Recovery time,Sensitivity,Zigzag}, doi = {10.1016/j.cplett.2020.137280}, }  L. Sun, Z.H. Zhang, H. Wang & M. Li, Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations, RSC Advances, Vol. 10(3), pp. 1400--1409 (2020) Abstract: Using the first-principles method based on density-functional theory and nonequilibrium Green's function, electronic properties of zigzag phosphorene nanoribbons (ZPNRs) terminated with nonmetallic (NM) atoms such as H, C, F, N, O, S and Si, as well as a pristine case, are studied systematically. Three possible cases are considered, namely, ZPNRs with symmetrical edge terminations, asymmetrical edge terminations, and the half-bare edge case. It is shown that the pristine ZPNRs show metallic behavior. For ZPNRs terminated with C, O, S and Si atoms, they are always metals regardless of the termination cases. For ZPNR terminated with H, F, and N, the electronic structure is either a metal or a semiconductor, which depends on the termination cases. The results from the calculated edge formation energy show that the ribbons with C, F, N, O, S and Si atom edge modifications are more stable than the H-terminated ZPNR. Moreover, an applied external transverse electric field can effectively modulate the bandgaps of ZPNRs terminated with H, F and N, especially reducing the gap with the increase of the applied external transverse electric field strength. The ZPNRs terminated with N undergo a semiconductor-to-metal transition. We also investigate the electronic transport properties in nano devices consisting of the ZPNRs terminated respectively by O and S at both edges and with the fully bare edge. It is found that O and S terminated ZPNR devices have a good linear response on bias, and the current is bigger than the pristine case. The results indicate that the introduction of NM atoms at the edge(s) can effectively modulate the electronic and transport properties of ZPNRs. These novel electronic properties suggest that PNRs are a promising candidate for future nanoelectronic and optoelectronic applications. BibTeX: @article{Sun2020, title = {Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations}, author = {Sun, L. and Zhang, Z. H. and Wang, H. and Li, M.}, journal = {RSC Advances}, publisher = {Royal Society of Chemistry}, volume = {10}, number = {3}, pages = {1400--1409}, year = {2020}, doi = {10.1039/c9ra06360a}, }  Xiaotian Sun, Lin Xu, Yu Zhang, Weizhou Wang, Shiqi Liu, Chen Yang, Zhiyong Zhang & Jing Lu, Performance Limit of Monolayer WSe 2 Transistors: Significantly Outperform their MoS 2 Counterpart, ACS Applied Materials & Interfaces, (2020) density functional theory,monolayer WSe2,performance limit,quantum transport simulations,sub-10 nm transistor Abstract: With the scaling limits of silicon-based MOS technology, the critical and challenging issue is to explore more and more alternative materials to improve the performance of devices. Two-dimensional (2D) semiconductor WSe2 with a proper band gap and inherent stability under ambient conditions makes it a potential channel material for realizing new generation field-effect transistors (FETs). In light of the low on-state current of the experimental sub-10 nm 2D MoS2 FETs, we explore the limitation of the monolayer (ML) WSe2 device performance by using accurate ab initio quantum transport simulation. We find that the sub-10 nm 2D WSe2 FETs apparently outperform their MoS2 counterpart. The on-state current of the optimized p-type ML WSe2 FETs can satisfy the criteria of the International Technology Roadmap for Semiconductors (ITRS) on both the high-performance (HP) and low-power (LP) devices until the gate length is scaled down to 2 and 3 nm, respectively. By the aid of the negative capacitance effect, even the 1 nm gate-length WSe2 MOSFETs can satisfy both the HP and LP requirements in the ITRS 2028 completely. Remarkably, the ML WSe2 MOSFET has the highest theoretical on-current in LP application among the examined 2D MOSFETs at the 5 nm gate length to the best of our knowledge. BibTeX: @article{Sun2020a, title = {Performance Limit of Monolayer WSe 2 Transistors: Significantly Outperform their MoS 2 Counterpart}, author = {Sun, Xiaotian and Xu, Lin and Zhang, Yu and Wang, Weizhou and Liu, Shiqi and Yang, Chen and Zhang, Zhiyong and Lu, Jing}, journal = {ACS Applied Materials & Interfaces}, publisher = {American Chemical Society (ACS)}, year = {2020}, keywords = {density functional theory,monolayer WSe2,performance limit,quantum transport simulations,sub-10 nm transistor}, doi = {10.1021/acsami.0c01750}, }  Chen Sun, Xue Feng Wang, Li Ping Zhou & Yu Shen Liu, The magnetism enhancement and spin transport in zigzag borophene nanoribbons edge-passivated by N atoms, Applied Nanoscience (Switzerland), Vol. 10(1), pp. 29--35 (2020) Edge passivation,Half-metal,Spin-negative differential resistance,Zigzag borophene nanoribbon Abstract: We study the effects of edge passivation by N atoms on the magnetic and electrical properties of zigzag borophene nanoribbons (ZBNRs) employing the density functional theory combined with the non-equilibrium Green's function method. Significant enhancement on the edge magnetism is found in general, in contrast to the magnetism suppression in hydrogenated ZBNRs, and half-metallicity can be observed in some special cases. Different from the graphene nanoribbons, the properties of ZBNRs are sensitive to the ribbon width, since their electronic structures fluctuate greatly with the width. Magnetism and conductivity change sharply and the ground state jumps back and forth between the ferromagnetic and antiferromagnetic configurations as the ribbon width increases. Spin-dependent negative differential resistivity may be realized in N-passivated ZBNRs. BibTeX: @article{Sun2020b, title = {The magnetism enhancement and spin transport in zigzag borophene nanoribbons edge-passivated by N atoms}, author = {Sun, Chen and Wang, Xue Feng and Zhou, Li Ping and Liu, Yu Shen}, journal = {Applied Nanoscience (Switzerland)}, publisher = {Springer}, volume = {10}, number = {1}, pages = {29--35}, year = {2020}, keywords = {Edge passivation,Half-metal,Spin-negative differential resistance,Zigzag borophene nanoribbon}, doi = {10.1007/s13204-019-01092-4}, }  Xingyi Tan, Lina Zhang & Lili Liu, Bipolar magnetic semiconductor properties and spin-dependent Seebeck effects induced by nanoscale graphene domains doped into armchair boron nitride nanoribbons, Chemical Physics Letters, Vol. 748 pp. 137386 (2020) BN nanoribbons,Bipolar magnetic semiconductors,Nanoscale graphene domains,Spin caloritronics,Spin-dependent Seebeck effect Abstract: Inspired by the synthesis of nanometer-scale graphene quantum dots via a doping process in boron nitride (BN) sheets (Adv. Mater. 2019, 1805778), we investigated the magnetic and thermal spin transport properties of armchair BN nanoribbons containing nanoscale graphene domains. It was found that both M-QB and M-QN structures were bipolar magnetic semiconductors (BMSs). Two spin caloritronics devices were designed on the basis of the 15-6B and 15-6N nanoribbons. Spin-dependent Seebeck effects, spin-dependent Seebeck diode effects and thermoelectric diode effects were observed in these devices. This work provides theoretical guidance for the design of new spin caloritronics devices. BibTeX: @article{Tan2020, title = {Bipolar magnetic semiconductor properties and spin-dependent Seebeck effects induced by nanoscale graphene domains doped into armchair boron nitride nanoribbons}, author = {Tan, Xingyi and Zhang, Lina and Liu, Lili}, journal = {Chemical Physics Letters}, publisher = {Elsevier B.V.}, volume = {748}, pages = {137386}, year = {2020}, keywords = {BN nanoribbons,Bipolar magnetic semiconductors,Nanoscale graphene domains,Spin caloritronics,Spin-dependent Seebeck effect}, doi = {10.1016/j.cplett.2020.137386}, }  Xingyi Tan, Lili Liu & Dahua Ren, Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain, Chinese Physics B, (2020) Abstract: Van der Waals (vdW) heterostructures have attracted significant attention because of their widespread application in nanoscale devices. In present work, we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field using first-principles calculations based on density functional theory (DFT). The results demonstrated that the germanane/antimonene vdW heterostructure acts as a metal within the[-1, -0.6] V/&197; range, while it is a direct semiconductor within the[-0.5, 0.2] V/&197; range, and it is an indirect semiconductor within the[0.3, 1.0] V/&197;. Interestingly, the band alignment of germanane/antimonene vdW heterostructure appears type-II feature at the[-1, 0.1] and[0.3, 1] V/&197; range, while shows type-Ⅰ character at 0.2 V/&197;. In addition, we found that the germanane/antimonene vdW heterostructure is an indirect semiconductor within the in-plane biaxial strain ranges of[-5%, -3%] and[3%, 5%], while it emerges a direct semiconductor character within the in-plane biaxial strain range of[-2%, 2%]. Furthermore, the band alignment of the germanane/antimonene vdW heterostructure changed from type-II to type-I at an in-plane biaxial strain of -3%. The adjustable electronic structures of this germanane/antimonene vdW heterostructure will pave the way toward development of nanoscale devices. BibTeX: @article{Tan2020a, title = {Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain}, author = {Tan, Xingyi and Liu, Lili and Ren, Dahua}, journal = {Chinese Physics B}, year = {2020}, doi = {10.1088/1674-1056/ab8a39}, url = {https://iopscience.iop.org/article/10.1088/1674-1056/ab8a39/meta}, }  Jinal Tapar, Saurabh Kishen, Kumar Prashant, Kaushik Nayak & Naresh Kumar Emani, Enhancement of the optical gain in GaAs nanocylinders for nanophotonic applications, Journal of Applied Physics, Vol. 127(15), pp. 153102 (2020) BibTeX: @article{Tapar2020, title = {Enhancement of the optical gain in GaAs nanocylinders for nanophotonic applications}, author = {Tapar, Jinal and Kishen, Saurabh and Prashant, Kumar and Nayak, Kaushik and Emani, Naresh Kumar}, journal = {Journal of Applied Physics}, volume = {127}, number = {15}, pages = {153102}, year = {2020}, doi = {10.1063/1.5132613}, url = {https://www.researchgate.net/publication/340658707}, }  Tarun Tarun, Deep Kamal Kaur Randhawa, Paramjot Singh, B.C. Choudhary, Gurleen Kaur Walia & Navjot Kaur, Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study, Journal of Molecular Modeling, Vol. 26(3), pp. 1--6 (2020) ASiNR,Adsorption,Density functional theory,Uric acid Abstract: Density functional theory based first-principles investigation study is done on armchair silicene nanoribbons (ASiNRs) for adsorption of uric acid molecule. Pristine and defect-induced variants of ASiNR are considered, and the electronic and transport properties are calculated with the adsorption. The pristine ASiNR with zero band gap is engineered with defect to create a band gap, and a significant change in the band structure of defective ASiNR after the adsorption is observed. The adsorption energy of the defective complex is calculated as − 9.21 eV which is more compared to that of the pristine counterpart, whose adsorption energy comes out to be 7.76 eV. The study shows that introduction of defect reduced the sensitivity of ASiNR toward uric acid molecule. BibTeX: @article{Tarun2020, title = {Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study}, author = {Tarun, Tarun and Randhawa, Deep Kamal Kaur and Singh, Paramjot and Choudhary, B. C. and Walia, Gurleen Kaur and Kaur, Navjot}, journal = {Journal of Molecular Modeling}, publisher = {Springer}, volume = {26}, number = {3}, pages = {1--6}, year = {2020}, keywords = {ASiNR,Adsorption,Density functional theory,Uric acid}, doi = {10.1007/s00894-020-4313-z}, }  Durgesh Laxman Tiwari & K. Sivasankaran, NDR Behavior of a Phosphorous-Doped Double-Gate MoS2 Armchair Nanoribbon Field Effect Transistor, Journal of Electronic Materials, Vol. 49(1), pp. 551--558 (2020) Negative differential resistance (NDR),local density of state (LDOS),non-equilibrium Green's function method (NEGF),peak to valley current ratio (PVCR) Abstract: This paper presents the negative differential resistance (NDR) behavior of an MoS2 armchair nanoribbon double-gate field effect transistor. The large peak-to-valley current ratio (PVCR) of 2.58 × 102 with a peak current value of − 0.8 μA is achieved with the presented device configuration. A 5-nm channel length device was considered for the study and an extended Hückel model with nonequilibrium Green's function method is used for the simulation. A phosphorus atom is used as a substitutional dopant at the sulfur site of the MoS2 field effect transistor near the source and drain regions. The PVCR of the device can be controlled by applying a gate voltage. The achieved subthreshold slope of the device is 88 mV/decade with Ion/Ioff value of 1011 at 300 K. The other parameters such as peak current and NDR voltage window are analyzed. The proposed device configuration shows the potentiality of MoS2 armchair nanoribbon material for future small length scale electronic device applications. BibTeX: @article{Tiwari2020, title = {NDR Behavior of a Phosphorous-Doped Double-Gate MoS2 Armchair Nanoribbon Field Effect Transistor}, author = {Tiwari, Durgesh Laxman and Sivasankaran, K.}, journal = {Journal of Electronic Materials}, publisher = {Springer}, volume = {49}, number = {1}, pages = {551--558}, year = {2020}, keywords = {Negative differential resistance (NDR),local density of state (LDOS),non-equilibrium Green's function method (NEGF),peak to valley current ratio (PVCR)}, doi = {10.1007/s11664-019-07806-2}, }  Lilian D. Moura Torquato, Fabián A.C. Pastrian, João A. Lima Perini, Kallyni Irikura, Ana Paula Ana, Antonio G.S. de Oliveira-Filho, Susana I. Córdoba de Torresi & Maria V. Boldrin Zanoni, Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol, Applied Catalysis B: Environmental, Vol. 261 pp. 118221 (2020) CO2 reduction,Cu2O,Methanol,Photoelectrocatalysis,Polydopamine Abstract: This paper investigates the influence of morphology of Cu2O nanoparticles (cubes, NcCu2O; spheres, NsCu2O; octahedrons, NoCu2O), deposited on TiO2 nanotubes (TiO2NT) coated with PDA, in the photoelectrocatalytic conversion of CO2 to methanol. At low bias (+0.2 V) a production of 10.0, 6.0 and 5.4 mg L−1 of methanol was obtained for TiO2NT@PDA-NsCu2O, TiO2NT@PDA-NoCu2O, and TiO2NT@PDA-NcCu2O electrodes, with faradaic efficiencies of 27, 39, and 66%, respectively. The conversion to methanol was 357% higher with NcCu2O, compared to the TiO2NT@PDA electrode. The results indicated that both the optical properties and the photocatalytic performance of nanostructures were facet-dependent. The superior catalytic activity of NcCu2O was attributed to the higher concentration of oxygen vacancies on 100 facets, which promotes the activation of CO2 with an energy of −1.2 kcal mol−1. With a lower concentration of oxygen vacancies, CO2 molecule is only physisorbed on 111 facets with an energy of −8.8 kcal mol−1. BibTeX: @article{Torquato2020, title = {Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol}, author = {Torquato, Lilian D.Moura and Pastrian, Fabián A.C. and Perini, João A.Lima and Irikura, Kallyni and Ana, Ana Paula and de Oliveira-Filho, Antonio G.S. and Córdoba de Torresi, Susana I. and Zanoni, Maria V.Boldrin}, journal = {Applied Catalysis B: Environmental}, publisher = {Elsevier B.V.}, volume = {261}, pages = {118221}, year = {2020}, keywords = {CO2 reduction,Cu2O,Methanol,Photoelectrocatalysis,Polydopamine}, doi = {10.1016/j.apcatb.2019.118221}, }  Yuta Tsuji, Mikiya Hori & Kazunari Yoshizawa, Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides, Inorganic Chemistry, Vol. 59(2), pp. 1340--1354 (2020) Abstract: On the metal-rich side of the phase diagrams of the Rb-O, Cs-O, and Rb-Cs-O systems, one can find a variety of stoichiometries: for example, Rb9O2, Rb6O, Cs4O, Cs7O, Cs11O3, RbCs11O3, and Rb7Cs11O3. They may be termed heavy alkali-metal suboxides. The application of the standard electron-counting scheme to these compounds suggests the presence of surplus electrons. This motivated us to carry out a theoretical study using the first-principles density functional theory (DFT) method. The structures of these compounds are based on either a formally cationic Rb9O2 or Cs11O3 cluster. The analyses of the partial charge density just below the Fermi level and the electron localization function (ELF) have revealed that there exist surplus electrons in interstitial regions of all the investigated suboxides so that the excess positive charge of the cluster can be compensated. Density of states (DOS) calculations suggest that all of the compounds are metallic. Therefore, the suboxides listed above may be regarded as a new family of metallic electrides, where coreless electrons reside in interstitial spaces and provide a conduction channel. Except for the phases of Rb9O2 and Cs11O3, the suboxide structures include both the cationic clusters and alkali-metal matrix. Several charge analyses indicate that the interstitial surplus-electron density can be assigned to the alkali-metal atoms in the metal matrix, leading to the possibility of the presence of negatively charged alkali-metal atoms, namely Rb- (rubidide) and Cs- (caeside) ions, a.k.a. alkalides. In Rb6O, Rb-, Rb0, and Rb+ are found to coexist in the same crystal structure. Similarly, in Cs7O, one can find the three types of Cs atoms. However, in Cs4O, no Cs0 state is identified. In the Rb-Cs-O ternary suboxides, Rb takes a negatively charged anion state or neutral state, while all of the Cs atoms are found to be cationic because they get involved in the Cs11O3 cluster and all the Rb atoms exist in interstitial sites. Orbital interactions between the clusters are analyzed to understand how the condensation of the clusters into the solid happens and how the electride nature ensues. These clusters are found to have some superatomic character. BibTeX: @article{Tsuji2020, title = {Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides}, author = {Tsuji, Yuta and Hori, Mikiya and Yoshizawa, Kazunari}, journal = {Inorganic Chemistry}, publisher = {American Chemical Society}, volume = {59}, number = {2}, pages = {1340--1354}, year = {2020}, doi = {10.1021/acs.inorgchem.9b03046}, }  Ayhan Üngördü, The performance of Cu-mediated metal-DNA parts for nanowires: DFT and NEGF-DFT studies, Materials Today Communications, Vol. 24 pp. 101036 (2020) ,Cu-mediated M-DNA,I-V characteristics,NEGF-DFT,Nanowires Abstract: The optimized structures of Cu-mediated metal-DNA parts formed from pyridine(pyridine-2,6-dicarboxylato)copper(II) (Dipic-Cu-Py), pyridine(pyridine-2,6-dicarboxamido)copper(II) (Dipam-Cu-Py), bis(8-hydroxyquinolinato)copper(II) (HQ-Cu-HQ), and N,N′‐ethylenebis(salicylideneiminato)copper(II) (Sal-Cu-Sal) complexes were determined by B3LYP functional with 6-311++G(d,p)-LANL2DZ (Cu) basis sets. The geometric parameters of the mentioned molecules were found and their HOMO, LUMO and NBO analyses were performed. According to energy gaps of the investigated complexes, HQ-Cu-HQ parts were found as the best conductor complex. However, the effect of sugar and phosphate groups on the energy gaps of HQ-Cu-HQ base pairs could not be determined. For that reason, NEGF-DFT calculations for some Cu-mediated M-DNA parts were carried out. NEGF results showed that the electrical conductivities of HQ-Cu-HQ base pairs were quite high, and the sugar and phosphate groups significantly reduced their conductivities. The HQ-Cu-HQ base pairs without the sugar and phosphate groups were estimated as good candidates for nanowires. BibTeX: @article{Ungordu2020, title = {The performance of Cu-mediated metal-DNA parts for nanowires: DFT and NEGF-DFT studies}, author = {Üngördü, Ayhan}, journal = {Materials Today Communications}, publisher = {Elsevier Ltd}, volume = {24}, pages = {101036}, year = {2020}, keywords = {,Cu-mediated M-DNA,I-V characteristics,NEGF-DFT,Nanowires}, doi = {10.1016/j.mtcomm.2020.101036}, }  Sneha Upadhyay & Pankaj Srivastava, Modelling of antimonene as an anode material in sodium-ion battery: A first-principles study, Materials Chemistry and Physics, Vol. 241 pp. 122381 (2020) 2D,Anode,Antimonene,First-principles,Material,Sodium-ion battery Abstract: First-principles calculation has been employed to model and investigate the two-dimensional (2D) layer of antimony (Sb) i.e. antimonene for anode application in sodium-ion battery (SIB). The adsorption energy charge transfer and density of states is calculated between chemisorbed sodium (Na) atom and antimonene. The semiconducting antimonene acquires metallic nature after Na adsorption, which is favourable for battery application. High metallicity and effective charge transfer leads to better conductivity in antimonene. The antimonene electrode is expected to be stable during sodiation. We predict maximum specific capacity of 421.63 mAh/g, which is higher than the commercial graphite anode. The activation energy barrier of Na is calculated to be 0.12 eV which is lower as compared to other considered materials. The high specific capacity, less expansion and low diffusion barrier predicts that antimonene is a potential candidate as anode material in SIB. BibTeX: @article{Upadhyay2020, title = {Modelling of antimonene as an anode material in sodium-ion battery: A first-principles study}, author = {Upadhyay, Sneha and Srivastava, Pankaj}, journal = {Materials Chemistry and Physics}, publisher = {Elsevier Ltd}, volume = {241}, pages = {122381}, year = {2020}, keywords = {2D,Anode,Antimonene,First-principles,Material,Sodium-ion battery}, doi = {10.1016/j.matchemphys.2019.122381}, }  Abin Varghese, Dipankar Saha, Kartikey Thakar, Vishwas Jindal, Sandip Sayantan Ghosh, Nikhil V. Medhekar, Sandip Sayantan Ghosh & Saurabh Lodha, Near-Direct Bandgap WSe2/ReS2 Type-II pn Heterojunction for Enhanced Ultrafast Photodetection and High-Performance Photovoltaics, Nano Letters, Vol. 20(3), pp. 1707--1717 (2020) ,infrared photodetection,interlayer bandgap,near-direct bandgap,pn heterojunction,ultrafast photodetection,van der Waals heterostructure Abstract: Pn heterojunctions comprising layered van der Waals (vdW) semiconductors have been used to demonstrate current-rectifiers, photodetectors, and photovoltaic devices. However, a direct or near-direct heterointerface bandgap for enhanced photogeneration in high light-absorbing few-layer vdW materials remains unexplored. In this work, for the first time, density functional theory calculations show that the heterointerface of few-layer group-6 transition metal dichalcogenide (TMD) WSe2 with group-7 ReS2 results in a sizable (0.7 eV) near-direct type-II bandgap. The interlayer IR bandgap is confirmed through IR photodetection, and microphotoluminescence measurements demonstrate type-II alignment. Few-layer flakes exhibit ultrafast response time (5 μs), high responsivity (3 A/W), and large photocurrent-generation and responsivity-enhancement at the hetero-overlap region (10-100×). Large open-circuit voltage of 0.64 V and short-circuit current of 2.6 μA enable high output electrical power. Finally, long-term air-stability and facile single contact metal fabrication process make the multifunctional few-layer WSe2/ReS2 heterostructure diode technologically promising for next-generation optoelectronics. BibTeX: @article{Varghese2020, title = {Near-Direct Bandgap WSe2/ReS2 Type-II pn Heterojunction for Enhanced Ultrafast Photodetection and High-Performance Photovoltaics}, author = {Varghese, Abin and Saha, Dipankar and Thakar, Kartikey and Jindal, Vishwas and Ghosh, Sandip Sayantan and Medhekar, Nikhil V. and Ghosh, Sandip Sayantan and Lodha, Saurabh}, journal = {Nano Letters}, publisher = {American Chemical Society}, volume = {20}, number = {3}, pages = {1707--1717}, year = {2020}, keywords = {,infrared photodetection,interlayer bandgap,near-direct bandgap,pn heterojunction,ultrafast photodetection,van der Waals heterostructure}, doi = {10.1021/acs.nanolett.9b04879}, }  Rajan Vohra, Ravinder Singh Sawhney & Kunwar Partap Singh, Contemplating charge transport by modeling of DNA nucleobases based nano structures, Current Applied Physics, Vol. 20(5), pp. 653--659 (2020) Adenine,DNA,Extended Huckel theory,Thymine,Transmission spectra Abstract: Electrical charge transport through two basic strands Thymine and Adenine of DNA has been analyzed using jellium model approach. The FFT-2D computations have been performed for semi empirical Extended Huckel Theory using Atomistix Tool kit to contemplate the charge transport metrics like current and conductance. We have scrutinized the behavior of the devices in the range of -2 V–2 V for a step size of 0.2 V. A prominent observation is the drop in HLGs of Adenine and Thymine, when working as device as compared to their intrinsic values and this is comparative more visible in case of Adenine. The current in the thymine based device exhibit linear increase with voltage in spite of having low conductance. Further the broader transmission peaks represent the strong coupling of electrodes to the scattering molecule (Thymine). The NDR effect of Adenine based device for higher bias can be utilized in various future electronics applications. BibTeX: @article{Vohra2020, title = {Contemplating charge transport by modeling of DNA nucleobases based nano structures}, author = {Vohra, Rajan and Sawhney, Ravinder Singh and Singh, Kunwar Partap}, journal = {Current Applied Physics}, publisher = {Elsevier B.V.}, volume = {20}, number = {5}, pages = {653--659}, year = {2020}, keywords = {Adenine,DNA,Extended Huckel theory,Thymine,Transmission spectra}, doi = {10.1016/j.cap.2020.02.016}, }  Jin Wang, Haifan You, Hui Guo, Junjun Xue, Guofeng Yang, Dunjun Chen, Bin Liu, Hai Lu, Rong Zhang & Youdou Zheng, Do all screw dislocations cause leakage in GaN-based devices?, Applied Physics Letters, Vol. 116(6), pp. 062104 (2020) Abstract: Screw dislocations are generally considered to be one of the main causes of GaN-based device leakage, but so far, nearly no reports have focused on the effects of open-core screw dislocations on device leakage currents experimentally. In this paper, we use a conductive atomic force microscope to characterize the electronic properties of threading dislocations (TDs) in the GaN layer. The full-core screw dislocations and mixed dislocations are found to provide conductive paths for device leakage currents. In terms of the contribution to device leakage currents, the edge and open-core screw dislocations have smaller effects than the full-core screw dislocations and mixed dislocations. We use isotropic linear elasticity theory and density functional theory calculations to model the core atomic structures of TDs and calculate the corresponding electronic structures. The results show that screw dislocations with full-core structures are found to introduce both deep and shallow energy states within the energy gap dispersedly, while the open-core screw dislocations and the most edge dislocations introduce only shallow energy states. The calculated electronic structures of each type of dislocation are systematically compared and correlated with experimental observations. Our findings demonstrate that full-core screw dislocations and mixed dislocations in the GaN layer have a far more detrimental impact on device leakage than edge and open-core screw dislocations. BibTeX: @article{Wang2020, title = {Do all screw dislocations cause leakage in GaN-based devices?}, author = {Wang, Jin and You, Haifan and Guo, Hui and Xue, Junjun and Yang, Guofeng and Chen, Dunjun and Liu, Bin and Lu, Hai and Zhang, Rong and Zheng, Youdou}, journal = {Applied Physics Letters}, publisher = {American Institute of Physics Inc.}, volume = {116}, number = {6}, pages = {062104}, year = {2020}, doi = {10.1063/1.5135960}, url = {http://aip.scitation.org/doi/10.1063/1.5135960}, }  Meng Wang, Xiaoyue He, Minghui Shen, Lan Yang & Yanyan Shi, Effect of Nitrogen doping on the electronic transport of zigzag MoS2 nanoribbons, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 120 pp. 114039 (2020) Doping,Electronic transport,Zigzag MoS2 nanoribbons Abstract: Two-dimensional materials have attracted extensive attention in many applications. Based on the first-principles technique, we investigate the electronic transport properties of zigzag MoS2 nanoribbons (Z-MoS2NRs) in which the S atom is substituted by N atom at three different positions. By calculating the formation energy, we find that the S atom at the S-edge of the Z-MoS2NR can be more easily replaced by the N atom. The ground state of the perfect Z-MoS2NR is changed when the N atom is doped. Besides, the relationship between the current and the voltage demonstrate that the Z-MoS2NRs with N doping at the S-edge or in the center still show negative differential resistance (NDR) effect. Besides, the impact of N doping at different positions on the spin-up and spin-down currents of the Z-MoS2NRs is different when the bias voltage varies within a certain range. BibTeX: @article{Wang2020a, title = {Effect of Nitrogen doping on the electronic transport of zigzag MoS2 nanoribbons}, author = {Wang, Meng and He, Xiaoyue and Shen, Minghui and Yang, Lan and Shi, Yanyan}, journal = {Physica E: Low-Dimensional Systems and Nanostructures}, publisher = {Elsevier B.V.}, volume = {120}, pages = {114039}, year = {2020}, keywords = {Doping,Electronic transport,Zigzag MoS2 nanoribbons}, doi = {10.1016/j.physe.2020.114039}, }  Jin Wang, Yuxuan Fan, Junjun Xue, Dunjun Chen, Yi Tong, Lianhui Wang, Bin Liu, Hai Lu & Rong Zhang, Electronic properties of arsenene nanoribbons for FET application, Optical and Quantum Electronics, Vol. 52(1), pp. 1--9 (2020) Arsenene nanoribbons,DFT,FET,Transport channel Abstract: In this paper, we study the electronic properties of arsenene nanoribbons (AsNRs) by using first-principles density functional theory calculations. The effect of ribbon width and external transverse electric field on the band gap of AsNRs has been lucubrated. AsNRs show a giant Stark effect with external transverse electric field and the carriers mainly transport along the center of nanoribbons. The results show that the impurity and vacancy defects at the edge of AsNRs have little effect on its electronic properties. In addition, the AsNRs-based field-effect transistor shows a high on/off ratio up to 9.38 × 103. Our results gain a deep insight into the electronic properties of AsNRs, we expect these findings can be instrumental for further experimental investigation of AsNRs-based devices. BibTeX: @article{Wang2020b, title = {Electronic properties of arsenene nanoribbons for FET application}, author = {Wang, Jin and Fan, Yuxuan and Xue, Junjun and Chen, Dunjun and Tong, Yi and Wang, Lianhui and Liu, Bin and Lu, Hai and Zhang, Rong}, journal = {Optical and Quantum Electronics}, publisher = {Springer}, volume = {52}, number = {1}, pages = {1--9}, year = {2020}, keywords = {Arsenene nanoribbons,DFT,FET,Transport channel}, doi = {10.1007/s11082-019-2154-8}, }  Mingyuan Wang, Longhua Li, Guanghui Zhao, Ziwei Xu, Shahid Hussain, Mingsong Wang, Guanjun Qiao & Guiwu Liu, Influence of the surface decoration of phosphorene with Ag nanoclusters on gas sensing properties, Applied Surface Science, Vol. 504 pp. 144374 (2020) Ag nanoclusters,First-principles calculation,Gas molecules,Phosphorene Abstract: Easy aggregation of metal nanoclusters and less selectivity and sensitivity of 2D materials always limit their further applications in the design of commercial gas-sensors. To overcome these deficiencies, we propose a combined system of Ag nanoclusters and 2D phosphorene for the design of new gas nanosensors based on the first-principles calculation. The AgN nanoclusters (1 ≤ N ≤ 13) can reduce the degradation of phosphorene and present a variety of structures with different active adsorption sties exposed, which can greatly increase the selectivity and sensitivity of the system to the adsorbed molecules. The sensitivity of phosphorene can be improved by the decoration of Ag atom due to the participation of valence electrons of Ag atom coming from the s and d electronic orbitals, which can modulate the charge distribution between the adsorbed molecules and the phosphorene. Moreover, the work function changes significantly when gas molecules adsorbed on Ag1-phosphorene, especially it increases by 30.5% for NO2 molecule. The I-V curves show that NO2 adsorption requires the higher bias voltage than Ag1-phosphorene. Our theoretic results serve to deepen our insights into surface modification of phosphorene via the decoration of noble metal Ag and to provide a novel pathway to design high performance phosphorene-based gas sensors. BibTeX: @article{Wang2020c, title = {Influence of the surface decoration of phosphorene with Ag nanoclusters on gas sensing properties}, author = {Wang, Mingyuan and Li, Longhua and Zhao, Guanghui and Xu, Ziwei and Hussain, Shahid and Wang, Mingsong and Qiao, Guanjun and Liu, Guiwu}, journal = {Applied Surface Science}, publisher = {Elsevier B.V.}, volume = {504}, pages = {144374}, year = {2020}, keywords = {Ag nanoclusters,First-principles calculation,Gas molecules,Phosphorene}, doi = {10.1016/j.apsusc.2019.144374}, }  Zi Qun Wang, Fei Tang, Ming Lang Wang, Gui Chao Hu, Jian Cai Leng, Chuan Kui Wang & Guang Ping Zhang, Modulation of spin thermoelectric properties in transition metal porphyrin single-molecule spin caloritronic devices by Fano resonance, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 121 pp. 114129