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Density functional theory study of doping effects in monoclinic clinobisvanite BiVO4 |
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| Authors: | Zongyan Zhao Wenjun Luo Zhaosheng Li Zhigang Zou |
| Institution: | a Ecomaterials and Renewable Energy Research Center (ERERC), Department of Physics, Nanjing University, Nanjing 210093, People's Republic of China b Department of Materials Science and Engineering, Nanjing University, Nanjing 210093, People's Republic of China c National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, People's Republic of China |
| Abstract: | The doping effects of several transition metal impurities for monoclinic BiVO4 are studied by DFT calculations. The results indicated that transition metal doping could reduce the effective mass of holes on the top of valence band, except Zr doping. In particular, we found the “e” states of impurities have significant influence on the photophysical properties of BiV1 − xMxO4 under visible-light irradiation. |
| Keywords: | Doping effects Monoclinic BiVO4 Density functional theory calculations |
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