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利用基于密度泛函理论的第一性原理计算了W掺杂前后锐钛矿相TiO2的能带结构、电子态密度及吸收光谱。计算结果表明,W掺杂后锐钛矿相TiO2的禁带宽度减小,且其费米能级移至导带内;W原子对最近邻的Ti和O原子的电子态有显著影响,而对离其较远的Ti和O原子的电子态基本无影响;W掺杂导致锐钛矿相TiO2对紫外光和可见光的吸收减弱,与实验所得W掺杂前后TiO2薄膜的透射光谱显示的结果较一致。
The band structure, electronic density of states and absorption spectra of anatase TiO2 before and after W doping were calculated by the first principle based on density functional theory. The calculated results show that the band gap of anatase TiO2 decreases after W doping, and the Fermi level shifts to the conduction band. The W atom has a significant effect on the electronic states of the nearest neighbor Ti and O atoms, The electronic states of the Ti and O atoms far away from them have little effect on the electronic states of the Ti and O atoms far away from them; the absorption of UV and visible light by the TiO 2 doping results in the decrease of the UV and visible light of the anatase phase TiO 2, More consistent.