过渡金属(Ni)掺杂ZnV2O4的第一性原理计算

采用基于密度泛函理论下的MS软件模拟了过渡金属Ni掺杂ZnV₂O₄前后的能带结构、态密度以及光学性质.结果表明：ZnV₂O₄具有间接的光学跃迁且能带间隙为0.355 eV,Ni掺杂后能带间隙增加为0.785 eV,且带隙类型不变，引入的Ni-3d轨道电子对ZnV₂O₄的价带和导带组成提供了较大贡献.光学性质结果表明ZnV₂O₄为一种低介电材料，在可见光区的吸收系数和折射率较低，主要表现为紫外吸收.掺杂Ni后，在可见光区的吸收特性和光电导率均增大，有效改善了ZnV₂O₄在可见光区的光电性能.

First-principles calculation of transition metal (Ni)-doped ZnV2O4

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.