A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer

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ISSN Print: 2169-3439
ISSN Online: 2169-3471

Website: https://www.scirp.org/journal/graphene
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"A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer"
written by Sohail Ahmad, Sugata Mukherjee,
published by Graphene, Vol.3 No.4, 2014

has been cited by the following article(s):

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[2]	Phase diagrams of single-layer two-dimensional transition metal dichalcogenides: Landau theory
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[3]	Size-dependent electron chemical potential in nanostructures derived from statistical configuration
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[5]	Optical and Electrical Characterization of n-MoS2/p-Si Heterojunction Diode
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[7]	Phonon Mediated Thermal Transport in Transition Metal Dichalcogenides
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[8]	Electronic properties and low lattice thermal conductivity (κ l) of mono-layer (ML) MoS 2: FP-LAPW incorporated with spin–orbit coupling (SOC)
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[9]	Two-dimensional few-layered PC 3 as a promising photocatalyst for overall water splitting
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[10]	First Principle Study of Adsorption Behavior of PF 5 Gas Molecule on S and Mo Vacancy MoS 2 Monolayer
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[12]	Experimental study of the diamagnetism and the ferromagnetism in MoS 2 thin films
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[13]	Structure, electronic and magnetic properties of 2D Graphene-Molybdenum diSulphide (G-MoS2) Heterostructure (HS) with vacancy defects at Mo sites
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[14]	Optical spectra of monolayer MoS2 from spin-polarized all electrons density-functional calculations
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[15]	Modulation of electronic and transport properties of bilayer heterostructures: and -BN as the prototype
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[16]	Electronic structure and dynamic properties of two-dimensional WxMo1− xS2 ternary alloys from first-principles calculations
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[17]	2D SnC Sheet with a Small Strain is a Promising Li Host Material for Li-ion Batteries
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[18]	Straintronic effect for superconductivity enhancement in Li-intercalated bilayer MoS 2
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[19]	Gate-Voltage Control of Quantum Yield in Monolayer Transition-Metal Dichalcogenide
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[20]	Promising optoelectronic response of 2D monolayer MoS2: A first principles study
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[21]	Something more than graphene–futuristic two-dimensional nanomaterials
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[22]	Unusual Mechanism Behind Enhanced Photocatalytic Activity and Surface Passivation of SiC(0001) via Forming Heterostructure with a MoS2 Monolayer
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[23]	Optical response and magnetic moment of MoS2 material
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[24]	Titanium contacts to with interfacial oxide: Interface chemistry and thermal transport
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[25]	Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites
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[26]	Raman Spectra Shift of few-Layer IV-VI 2D Materials
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[27]	Phase Diagrams of Single Layer Two-Dimensional Transition Metal Dichalcogenides: Landau Theory
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[28]	Quantum nano-electronics in two-dimensional materials
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[30]	Transition Metal Diboride: A New Family of Two-Dimensional Materials Designed for Selective CO2 Electroreduction
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[31]	Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity
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[32]	Synergetic effect in RuxMo (1-x) S2/SBA-15 hydrodesulfurization catalysts: Comparative experimental and DFT studies
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[35]	A first-principles study of Cl2, PH3, AsH3, BBr3 and SF4 gas adsorption on MoS2 monolayer with S and Mo vacancy
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[36]	Gate Voltage Control of Transition Metal Dichalcogenide Monolayers Quantum Yield
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[37]	Band gap modulation of ZrX2 (X= S, Se, Te) mono-layers under biaxial strain and transverse electric field and its lattice dynamic properties: a first principles study
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[38]	KAgSe: A New Two-Dimensional Efficient Photovoltaic Material with Layer-Independent Behaviors
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[39]	Comparative study of polytype 2H-MoS2 and 3R-MoS2 systems by employing DFT
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[40]	Optical polarization and strain of few layer MoS2
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[41]	Tunable electron and phonon properties of folded single-layer molybdenum disulfide
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[42]	Strained noble metal di chalcogenides PtX2 (X= S, Se) mono-layer: Ab initio study of electronic and lattice dynamic properties
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[43]	Giant thermopower in 'p'type OsX2 (X: S, Se, Te) for a wide temperature range: a first principles study
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[45]	A two-band spinful kp Hamiltonian of monolayer MoS2 from a nine-band model based on group theory
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[46]	Versatile and Scalable Strategy To Grow Sol–Gel Derived 2H-MoS2 Thin Films with Superior Electronic Properties: A Memristive Case
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[47]	Field enhancement of MoS 2: visualization of the enhancement and effect of the number of layers
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[48]	Enhancing interfacial charge transfer on novel 3D/1D multidimensional MoS2/TiO2 heterojunction toward efficient photoelectrocatalytic removal of levofloxacin
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[49]	Infrared and Raman active vibrational modes in MoS2‐based nanotubes: Symmetry analysis and first‐principles calculations
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[50]	Density functional and Monte Carlo investigation of junction
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[51]	Electrodeposition of Cu-Doped MoS2 for Charge Storage in Electrochemical Supercapacitors
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[52]	Enhancement of the conversion efficiency of Cu2ZnSnS4 thin film solar cell through the optimization of some device parameters
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[53]	The effects of different possible modes of uniaxial strain on the tunability of electronic and band structures in $ $\text {MoS} _2 $ $ MoS2 monolayer nanosheet via first …
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[54]	Infinitesimal base transformations method for calculating the kp Hamiltonian of monolayer MoS2
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[55]	First Principles Study of Molybdenum Disulfide Electronic Structure
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[56]	Strain and pH facilitated artificial photosynthesis in monolayer MoS2 nanosheet
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[57]	Tuning Optical Properties of MoS2 Bulk and Monolayer Under Compressive and Tensile Strain: A First Principles Study
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[58]	Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in …
	AIP Conference Proceedings, 2017

[59]	Enhancement of the conversion efficiency of Cu 2 ZnSnS 4 thin film solar cell through the optimization of some device parameters
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[60]	First principle study on the structure, electronic and optical properties of MoS2/AlN hybrid bilayer: A DFT investigation
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[61]	Effect of lattice strain on nanomaterials in energy applications: A perspective on experiment and theory
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[62]	Strained rocksalt ScN: ab initio studies of electronic structure and lattice-dynamical properties
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[63]	Strain dependent tuning electronic properties of noble metal di chalcogenides PdX 2 (X= S, Se) monolayer
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[64]	Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
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[65]	Strain dependent tuning electronic properties of noble metal di chalcogenides PdX2 (X= S, Se) mono-layer
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[66]	Structure électronique des interfaces Co (OOOl)/MoS2 et Ni (lll)/WSe2 pour l'injection de spin dans un semi-conducteur bidimensionnel
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[67]	Transition Metal Coatings for Energy Conversion and Storage; Electrochemical and High Temperature Applications
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[68]	Negative Electrocatalytic Effects of p-Doping Niobium and Tantalum on MoS2 and WS2 for the Hydrogen Evolution Reaction and Oxygen Reduction Reaction
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[69]	Semiconducting and Optical Properties of Compact Graphene-Like Nanoparticles of Molybdenum Disulfide
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[70]	Comparison of Mo/MgO and Mo/γ-Al2O3 catalysts: impact of support on the structure and dibenzothiophene hydrodesulfurization reaction pathways
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[71]	Strain-engineering the anisotropic electrical conductance in ReS2 monolayer
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[72]	Predicting Structures and Properties of Transition Metal Dichalcogenide Alloys Using Density Functional Theory
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[73]	Luminescence of 2D TMDC
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[74]	Recent Advances in the Study of Phosphorene and its Nanostructures
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[75]	Electronic excitation-induced semiconductor-to-metal transition in monolayer MoTe 2
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[76]	The effect of uniaxial strain on the optical properties of monolayer molybdenum disulfide
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[77]	Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen
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[78]	THz time‐domain spectroscopy and IR spectroscopy on MoS2
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[79]	Calculation of the dynamic first electronic hyperpolarizability β(−ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2
	AIP Conference Proceedings, 2015

[80]	Calculation of the dynamic first electronic hyperpolarizability β (− ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2
	The Journal of Chemical Physics, 2015

[81]	Modeling of ZnO/MoS2/CZTS photovoltaic solar cell through window, buffer and absorber layers optimization


[82]	STUDY OFSINGLE AND FEW-LAYERS MoS2 CRYSTALS DEPARTMENT OF PHYSICS

[1]	Modeling of ZnO/MoS2/CZTS photovoltaic solar cell through window, buffer and absorber layers optimization Materials Science and Engineering: B, 2021 DOI:10.1016/j.mseb.2020.114816

[2]	In-depth first-principle study on novel MoS2 polymorphs RSC Advances, 2021 DOI:10.1039/D0RA10443D

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[7]	Electronic Properties of Bulk and Single-Layer MoS2 Using ab Initio DFT: Application of Spin-Orbit Coupling (SOC) Parameters East European Journal of Physics, 2020 DOI:10.26565/2312-4334-2020-4-09

[8]	MoS2@X2C (X = Mo or W) hybrids for enhanced supercapacitor and hydrogen evolution performances Chemical Engineering Journal, 2020 DOI:10.1016/j.cej.2020.127843

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[10]	Electronic and optical properties of 2D monolayer (ML) MoS2 with vacancy defect at S sites Nano-Structures & Nano-Objects, 2020 DOI:10.1016/j.nanoso.2019.100404

[11]	Gate-Voltage Control of Quantum Yield in Monolayer Transition-Metal Dichalcogenide Physical Review Applied, 2020 DOI:10.1103/PhysRevApplied.13.014040

[12]	Effect of large work function modulation of MoS2 by controllable chlorine doping using a remote plasma Journal of Materials Chemistry C, 2020 DOI:10.1039/C9TC05548G

[13]	Experimental study of the diamagnetism and the ferromagnetism in MoS2 thin films Applied Physics A, 2020 DOI:10.1007/s00339-020-3286-1

[14]	Strain and electric field dependent variation in electronic and thermoelectric properties of PtS2 Results in Physics, 2020 DOI:10.1016/j.rinp.2020.103088

[15]	Two-dimensional few-layered PC3 as a promising photocatalyst for overall water splitting Physical Chemistry Chemical Physics, 2020 DOI:10.1039/D0CP01392G

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[17]	Phase diagrams of single-layer two-dimensional transition metal dichalcogenides: Landau theory Physical Review B, 2020 DOI:10.1103/PhysRevB.101.195424

[18]	Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC) RSC Advances, 2020 DOI:10.1039/D0RA02585B

[19]	Modulation of electronic and transport properties of bilayer heterostructures: InSe/MoS2 and InSe/h -BN as the prototype Physical Review B, 2020 DOI:10.1103/PhysRevB.101.235425

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[21]	Promising optoelectronic response of 2D monolayer MoS2: A first principles study Chemical Physics, 2020 DOI:10.1016/j.chemphys.2020.110824

[22]	Straintronic effect for superconductivity enhancement in Li-intercalated bilayer MoS2 Nanoscale Advances, 2020 DOI:10.1039/D0NA00420K

[23]	Optical spectra of monolayer MoS2 from spin-polarized all electrons density-functional calculations Optik, 2020 DOI:10.1016/j.ijleo.2020.165477

[24]	2D SnC sheet with a small strain is a promising Li host material for Li-ion batteries Materials Today Communications, 2020 DOI:10.1016/j.mtcomm.2020.101768

[25]	First Principle Study of Adsorption Behavior of PF5 Gas Molecule on S and Mo Vacancy MoS2 Monolayer Journal of Electronic Materials, 2020 DOI:10.1007/s11664-020-08480-5

[26]	Optical and Electrical Characterization of n-MoS2/p-Si Heterojunction Diode 2020 IEEE International IOT, Electronics and Mechatronics Conference (IEMTRONICS), 2020 DOI:10.1109/IEMTRONICS51293.2020.9216399

[27]	Optical response and magnetic moment of MoS2 material Optik, 2019 DOI:10.1016/j.ijleo.2019.164080

[28]	Enhancing interfacial charge transfer on novel 3D/1D multidimensional MoS2/TiO2 heterojunction toward efficient photoelectrocatalytic removal of levofloxacin Electrochimica Acta, 2019 DOI:10.1016/j.electacta.2018.10.153

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[30]	Unusual Mechanism Behind Enhanced Photocatalytic Activity and Surface Passivation of SiC(0001) via Forming Heterostructure with a MoS2 Monolayer The Journal of Physical Chemistry C, 2019 DOI:10.1021/acs.jpcc.9b08740

[31]	Raman Spectra Shift of Few-Layer IV-VI 2D Materials Scientific Reports, 2019 DOI:10.1038/s41598-019-55577-x

[32]	h-CaS and h-CaSe nanosheets in CaX (X = O, S, Se and Te) series: promising thermoelectric materials under DFT investigation Applied Nanoscience, 2019 DOI:10.1007/s13204-019-00997-4

[33]	Synergetic effect in RuxMo(1-x)S2/SBA-15 hydrodesulfurization catalysts: Comparative experimental and DFT studies Applied Catalysis B: Environmental, 2019 DOI:10.1016/j.apcatb.2019.03.034

[34]	A first-principles study of Cl2, PH3, AsH3, BBr3 and SF4 gas adsorption on MoS2 monolayer with S and Mo vacancy Applied Surface Science, 2019 DOI:10.1016/j.apsusc.2019.05.197

[35]	Transition-Metal Diboride: A New Family of Two-Dimensional Materials Designed for Selective CO2 Electroreduction The Journal of Physical Chemistry C, 2019 DOI:10.1021/acs.jpcc.9b04221

[36]	Strain induced valley degeneracy: a route to the enhancement of thermoelectric properties of monolayer WS2 RSC Advances, 2019 DOI:10.1039/C9RA04470A

[37]	Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity Nanoscale Research Letters, 2019 DOI:10.1186/s11671-019-3105-9

[38]	Titanium contacts to MoS2 with interfacial oxide: Interface chemistry and thermal transport Physical Review Materials, 2019 DOI:10.1103/PhysRevMaterials.3.104001

[39]	Structural and optical characterization of stacked MoS2 nanosheets by hydrothermal method Journal of Materials Science: Materials in Electronics, 2018 DOI:10.1007/s10854-017-8417-x

[40]	Ab-initio study of structural and electronic properties of WS 2 /h-BN van der Waals heterostructure Surface Science, 2018 DOI:10.1016/j.susc.2018.03.001

[41]	Giant thermopower in ‘p’ type OsX2 (X: S, Se, Te) for a wide temperature range: a first principles study Journal of Physics: Condensed Matter, 2018 DOI:10.1088/1361-648X/aaca6a

[42]	Comparative study of polytype 2H-MoS 2 and 3R-MoS 2 systems by employing DFT Physica E: Low-dimensional Systems and Nanostructures, 2018 DOI:10.1016/j.physe.2018.07.003

[43]	Density functional and Monte Carlo investigation of FeNi/MoS2 junction Physical Review B, 2018 DOI:10.1103/PhysRevB.98.125423

[44]	Versatile and Scalable Strategy To Grow Sol–Gel Derived 2H-MoS2 Thin Films with Superior Electronic Properties: A Memristive Case ACS Applied Materials & Interfaces, 2018 DOI:10.1021/acsami.8b12596

[45]	Infrared and Raman active vibrational modes in MoS2 -based nanotubes: Symmetry analysis and first-principles calculations Journal of Computational Chemistry, 2018 DOI:10.1002/jcc.25530

[46]	KAgSe: A New Two-Dimensional Efficient Photovoltaic Material with Layer-Independent Behaviors ACS Applied Materials & Interfaces, 2018 DOI:10.1021/acsami.8b16505

[47]	Field enhancement of MoS2: visualization of the enhancement and effect of the number of layers Nanoscale, 2018 DOI:10.1039/C8NR05650A

[48]	Band gap modulation of ZrX2 (X = S, Se, Te) mono-layers under biaxial strain and transverse electric field and its lattice dynamic properties: a first principles study Materials Research Express, 2018 DOI:10.1088/2053-1591/aaf774

[49]	Strained noble metal di chalcogenides PtX 2 (X = S, Se) mono-layer: Ab initio study of electronic and lattice dynamic properties Physica E: Low-dimensional Systems and Nanostructures, 2018 DOI:10.1016/j.physe.2017.09.016

[50]	Nanophysics, Nanomaterials, Interface Studies, and Applications Springer Proceedings in Physics, 2017 DOI:10.1007/978-3-319-56422-7_65

[51]	Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules AIP Advances, 2017 DOI:10.1063/1.4999620

[52]	Strain and pH facilitated artificial photosynthesis in monolayer MoS2 nanosheets J. Mater. Chem. A, 2017 DOI:10.1039/C7TA06747J

[53]	Physics and chemistry of oxidation of two-dimensional nanomaterials by molecular oxygen Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017 DOI:10.1002/wcms.1280

[54]	Recent Advances in the Study of Phosphorene and its Nanostructures Critical Reviews in Solid State and Materials Sciences, 2017 DOI:10.1080/10408436.2016.1182469

[55]	Enhancement of the conversion efficiency of Cu2ZnSnS4 thin film solar cell through the optimization of some device parameters Optik - International Journal for Light and Electron Optics, 2017 DOI:10.1016/j.ijleo.2017.01.008

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[58]	Tuning Optical Properties of MoS2 Bulk and Monolayer Under Compressive and Tensile Strain: A First Principles Study Journal of Electronic Materials, 2017 DOI:10.1007/s11664-017-5643-1

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[60]	Effect of lattice strain on nanomaterials in energy applications: A perspective on experiment and theory International Journal of Hydrogen Energy, 2017 DOI:10.1016/j.ijhydene.2017.03.142

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[62]	Tunable electron and phonon properties of folded single-layer molybdenum disulfide Nano Research, 2017 DOI:10.1007/s12274-017-1770-5

[63]	Electrodeposition of Cu-Doped MoS 2 for Charge Storage in Electrochemical Supercapacitors Journal of The Electrochemical Society, 2017 DOI:10.1149/2.0421712jes

[64]	Infinitesimal base transformations method for calculating the k.p Hamiltonian of monolayer MoS 2 Superlattices and Microstructures, 2017 DOI:10.1016/j.spmi.2017.08.046

[65]	Electronic excitation-induced semiconductor-to-metal transition in monolayerMoTe2 Physical Review B, 2016 DOI:10.1103/PhysRevB.94.094114

[66]	THz time-domain spectroscopy and IR spectroscopy on MoS2 physica status solidi (b), 2016 DOI:10.1002/pssb.201600281

[67]	The effect of uniaxial strain on the optical properties of monolayer molybdenum disulfide Journal of Physics D: Applied Physics, 2016 DOI:10.1088/0022-3727/49/45/455103

[68]	Negative Electrocatalytic Effects of p-Doping Niobium and Tantalum on MoS2 and WS2 for the Hydrogen Evolution Reaction and Oxygen Reduction Reaction ACS Catalysis, 2016 DOI:10.1021/acscatal.6b01593

[69]	Two-Dimensional Transition-Metal Dichalcogenides Springer Series in Materials Science, 2016 DOI:10.1007/978-3-319-31450-1_8

[70]	Comparison of Mo/MgO and Mo/γ-Al2O3 catalysts: impact of support on the structure and dibenzothiophene hydrodesulfurization reaction pathways International Journal of Environmental Science and Technology, 2016 DOI:10.1007/s13762-016-0949-8

[71]	Interfacial effect on the electrochemical properties of the layered graphene/metal sulfide composites as anode materials for Li-ion batteries Surface Science, 2016 DOI:10.1016/j.susc.2016.03.018

[72]	Strain-engineering the anisotropic electrical conductance in ReS2 monolayer Applied Physics Letters, 2016 DOI:10.1063/1.4947195

[73]	Calculation of the dynamic first electronic hyperpolarizability β(−ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2 The Journal of Chemical Physics, 2015 DOI:10.1063/1.4937770