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- W2920457130 abstract "The effect of Vanadium (V) doping on electronic and optical properties of NiO is discussed. Electronic and optical properties of a 32-atom supercell of V[Formula: see text]Ni[Formula: see text]O [Formula: see text] obtained from first-principles calculations, performed within density functional theory (DFT), using the generalized gradient approximation (GGA) with the Hubbard potential [Formula: see text] were studied and compared to those of a 32-atom supercell of pure NiO. From the electronic structure and complex dielectric function analysis, the V doping causes the reduction of the bandgap by inducing the localized V [Formula: see text] state in the NiO bandgap region, and the first optical transition for V-doped NiO occurs at a lower frequency than the one for the intrinsic NiO. The bandgap shrinkage to about 2 eV makes NiO when doped with V a potential candidate for visible light range application in photocatalytic applications. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for V-doped NiO are compared to those of pristine NiO." @default.
- W2920457130 created "2019-03-11" @default.
- W2920457130 creator A5065671212 @default.
- W2920457130 date "2019-06-01" @default.
- W2920457130 modified "2023-10-17" @default.
- W2920457130 title "Density functional theory study of the effect of Vanadium doping on electronic and optical properties of NiO" @default.
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- W2920457130 doi "https://doi.org/10.1142/s2047684119500076" @default.
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