采用基于密度泛函理论（DFT）的第一性原理计算了Ce，S单掺杂及Ce/S共掺杂锐钛矿型二氧化钛(TiO2)的能带结构、态密度和光学性质。结果表明：掺杂后晶格常数均变大，禁带宽度均减小，其中Ce/S共掺杂后由于S-3p电子轨道和Ce-4f电子轨道的共同作用引入了杂质能级，使得禁带宽度最小，吸收光谱发生红移；此外，Ce具有Ce4+和Ce3+两种可变价态，具有良好的电子迁移性质，阻止了电子和空穴之间的复合，预测了Ce/S共掺杂可提高TiO2的光催化性能。

The energy band structure, density of electronic state and optical properties of Ce-doped anatase titanium dioxide（TiO2）, S-doped anatase TiO2 and Ce/S co-doped anatase TiO2 are investigated with first-principles based on density functional theory（DFT）. The results show that the lattice constant is enlarged due to doping and the forbidden band is also decreased. For the Ce/S co-doped anatase TiO2, its forbidden bandgap is the smallest of all because of the synergy of S-3p and Ce-4f electronic orbits, which leads to the red shifts of the absorption spectra. Furthermore, Ce atom has two kinds of variable valence (Ce4+ and Ce3+), which can prevent the recombination of electrons and holes. The photocatalytic properties of TiO2 can be improved by Ce/S co-doping.