四川省教育厅理工科一般项目（14ZB0025）；四川省级大学生创新创业计划项目（201510636096）。
采用基于密度泛函理论（DFT）的第一性原理对Zn掺杂锐钛矿TiO2进行了结构优化，并对掺杂前后的能带结构、电子态密度和吸收光谱进行了计算。研究表明：Zn掺杂锐钛矿TiO2体系为间接带隙半导体，在价带顶部引入了杂质能级，杂质能级主要由O-2p轨道和Zn-3d轨道贡献，杂质能级的引入增强了TiO2对可见光区的响应，增大TiO2的光吸收范围。实验结果表明：Zn掺杂使锐钛矿TiO2吸收边红移，并能增强TiO2的光电效应，可用于材料的光阴极保护。
The structure optimization, band structure, density of states and light absorption characteristics of Zn-doped anatase TiO2 are studied with the first-principles calculation method based on density functional theory(DFT). The calculations results show that Zn-doped anatase TiO2 is indirect band gap semiconductor, and the impurity energy level is introduced due to the couping between O-2p and Zn-3d, which can increase the TiO2 absorption edge to the visible region, and therefore enlarge the absorption region of TiO2. The experimental results show that Zn-doped TiO2 leads to the red shift of the optical absorption edges to visible-light region and enhance thephotoelectric effect of anatase TiO2. The effect is useful for the photocathode protection of photoelectric performance.
谢奉妤,高家诚,王宁. Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究[J].重庆大学学报,2017,40(10):79-86.
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