中文摘要：

采用基于第一性原理的平面波超软赝势方法研究N和S单掺杂以及N和S共掺杂金红石相TiO2的能带结构,态密度和光学性质.结果表明：N掺杂导致禁带宽度减小为1.43 eV,并且在价带上方形成了一条杂质能带;S掺杂导致费米能级上移靠近导带,直接带隙减小为0.32 eV;N和S共掺杂导致能带结构中出现了两条杂质能带,靠近导带的一条杂质能级距离导带底约0.35 eV,靠近价带的一条杂质能级距离价带顶约0.85 eV,杂质能级主要由N原子的2p轨道和S原子的3p轨道组成.N和S掺杂后不但使TiO2的吸收带产生红移,而且在可见光区具有较大的吸收系数,光催化活性增强.

英文摘要：

Band structures, density of states and optical properties of pure, N-doped, S-doped and N-S co-doped rutile TiO2 are studied with plane-wave uhrasoft psendopotential method based on first-principles density functional theory. It shows that the gap of N- doped TiO2 reduces to 1.43 eV, and there is an impurity band on top of the valence band. S-doped TiO~ results in Fermi level moves to the conduction band, and the gap decreases to 0.32 eV. N-S co-doped TiO2 results in two impurity bands located in the band gap. One impurity band is apart from the bottom of conduction band by 0. 35 eV, the other is apart from the top of valence band by 0. 85 eV, which is mainly formed by N-atom 2p orbital and S-atom 3p orbital. It causes a red-shift in absorption wavelength, and gives rise to extremely great absorption coefficient in visible-light region, which shows a strong photocatalytic activity.