摘要：采用第一性原理,分析Fe-N-S共掺杂锐钛矿相TiO₂的晶体结构、能带结构、电子态密度及光学特性。结果表明,由掺杂TiO₂晶格畸变产生的内部局域场有利于光生电子-空穴对的分离;杂质在价带顶引入的杂质能级可以作为光生空穴的浅势捕获陷阱,抑制载流子复合;费米能级附近杂质能级作为中间能级,有利于Fe-N-S共掺杂TiO₂对可见光的吸收。

关键词：锐钛矿；第一性原理；共掺杂

Abstract： The crystal structure， band structure， density of states and optical properties of Fe-N-S co-doped anatase TiO₂ were analyzed using the First Principles. The results show that the internal local field resulting from the lattice distortion of doped TiO₂ is favor of the separation of photogenerated electron-hole pairs. The impurity energy levels over the valence band maximum act as the shallow capture trap of photogenerated holes， suppressing the recombination of carriers. The impurity energy levels near the Fermi level which act as intermediate levels are favor of the visible light absorption of Fe-N-S co-doped TiO₂. 

Keywords: anatase；first principle；co-doping