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• W4213449999 endingPage "045806" @default.
• W4213449999 startingPage "045806" @default.
• W4213449999 abstract "Abstract Here, we provide a systematic assessment of biaxial strain effects on the electronic, phonon, and optical properties of monolayer transition metal dichalcogenides (TMDs) XTe 2 (X = Mo and W) using density functional theory calculations. We observed a large direct bandgap of 1.163 eV and 0.974 eV for MoTe 2 and WTe 2, which reduced to 1.042 eV and 0.824 eV in the spin–orbit coupling ambient. The XTe 2 structures show a tunable bandgap with the variation of the applied biaxial strains. Due to the breaking of inversion symmetry, a large spin-valley coupling emerged at the valance band edges for both MoTe 2 and WTe 2 monolayers under applied biaxial strain. The phonon properties with different biaxial strains reveal that monolayer MoTe 2 is more stable than the WTe 2 structure. The calculated optical properties demonstrate that the dielectric constant and absorption coefficient of MoTe 2 and WTe 2 move to higher photon frequencies when the compressive strain is increased. On the other hand, with the increase in tensile strain, a red-shift behavior is found in the calculated optical properties, indicating the suitability of the XTe 2 monolayer for different infrared and visible light optical applications." @default.
• W4213449999 created "2022-02-25" @default.
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• W4213449999 date "2022-03-07" @default.
• W4213449999 modified "2023-09-24" @default.
• W4213449999 title "Impact of strain on the electronic, phonon, and optical properties of monolayer transition metal dichalcogenides XTe₂ (X = Mo and W)" @default.
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• W4213449999 doi "https://doi.org/10.1088/1402-4896/ac57e0" @default.
• W4213449999 hasPublicationYear "2022" @default.
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