| Cite this article as: Liu Xing-Wang,Luo Jiao-Lian. First-principles calculation of transition metal (Ni)-doped ZnV2O4 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 016007 (in Chinese) |
| First-principles calculation of transition metal (Ni)-doped ZnV2O4 |
| Hits 596 Download times 119 Received:October 01, 2021 Revised:October 22, 2021 |
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ZnV2O4 Doping First principles Transition metal Electronic structure Optical properties |
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| Abstract
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| The band structures, density of states and optical properties of ZnV2O4 before and after transition metal Ni doping have been simulated by Materials Studio software based on density functional theory (DFT). The results show that ZnV2O4 has an indirect optical transition and the band gap is 0.355eV. After Ni doping, the band gap increases to 0.785eV and the type of band gap remains unchanged. The introduced Ni-3d orbital electrons make a great contribution to the valence band and conduction band compositions of ZnV2O4. The results of optical properties show that ZnV2O4 is a kind of low dielectric material with low absorption coefficient and refractive index in the visible region, which is mainly characterized by ultraviolet absorption. After Ni doping, the absorption and conductivity of ZnV2O4 are increased in the visible region, which effectively improves the photoelectric properties of ZnV2O4. |
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