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• W1762801346 abstract "Abstract The O-doping effects for monolayer molybdenum disulfide ( MoS 2 ) are systematically investigated by first-principle calculations. It is shown that the geometrical, electronic and optical properties are affected distinctively by the oxygen dopant. Structural analysis reveals a local contraction along c axis in the substituted cases. The substitution of oxygen for a sulfur atom in monolayer MoS 2 leads to a transition from a direct K–K band gap to an indirect Γ–K band gap. And, the value of band gap decreases with increasing doping concentration. In addition, for the pure MoS 2 , strong covalent chemical bonds are formed on the Mo–S bonds, which is ascribed to the strong hybridization between Mo-4d and S-3p orbitals. After oxygen doping, the covalent bonding of Mo–S is distinctively weakened. More electrons are transferred from Mo to O because of the larger electronegativity of O, and the atomic populations of O atoms become larger than that of S atoms. Optical properties are also found to be affected distinctively by the oxygen dopant. An interesting blue-shift of the absorption threshold is observed in the O-doped systems." @default.
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• W1762801346 date "2016-01-01" @default.
• W1762801346 modified "2023-10-12" @default.
• W1762801346 title "Electronic and optical properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si22.gif overflow=scroll><mml:mrow><mml:mtext>O</mml:mtext></mml:mrow></mml:math>-doped monolayer<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.gif overflow=scroll><mml:mrow><mml:msub><mml:mrow><mml:mtext>MoS</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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• W1762801346 doi "https://doi.org/10.1016/j.commatsci.2015.10.001" @default.
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