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• W2904169984 endingPage "036308" @default.
• W2904169984 startingPage "036308" @default.
• W2904169984 abstract "The effect of strain on the electronic properties of mono-layers of Zirconium based dichalcoge nides ZrX2 (X = S, Se, Te) was studied using density functional theory based first-principles calculations. The variation in band gap due to biaxial tensile as well as compressive strain was calculated in these mono-layers. The modulation in band gap on application of external electric field has also been studied and it is observed that it decreases monotonically on applying a transverse electric field. These mono-layers and their strained structure are found to be dynamically stable as observed from their phonon spectrum. The population analysis in these systems indicates that with decreasing strain the d-population of Zr atoms increases whereas the p-population of S, Se, Te atoms decreases." @default.
• W2904169984 created "2018-12-22" @default.
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• W2904169984 date "2018-12-19" @default.
• W2904169984 modified "2023-10-18" @default.
• W2904169984 title "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" @default.
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• W2904169984 doi "https://doi.org/10.1088/2053-1591/aaf774" @default.
• W2904169984 hasPublicationYear "2018" @default.
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