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.

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）。