摘要：利用基于密度泛函理论的第一性原理方法对Si掺杂前、后锐钛矿相TiO2的电子能带结构、电子态密度以及吸收光谱进行计算。结果表明,Si掺杂导致锐钛矿相TiO2的禁带宽度略增大0.048 eV;掺杂前锐钛矿相TiO₂的价带和导带主要由O的2p和Ti的3d轨道构成,Si掺杂后其价带和导带主要由Si的3p、Ti的4s和Ti的3d轨道构成;Si掺杂可导致锐钛矿相TiO2的吸收边蓝移。

关键词：密度泛函理论；锐钛矿；电子能带

Abstract：The electronic energy band structures,electronic density of states and absorption specta of anatase TiO₂ before and after Si doping were calculated using first-principles based on the density functional theory.The results indicate that the band gap of anatase TiO₂ is enlarged about 0.048 eV by Si doping.The valence band and conduction band of anatase TiO₂ before Si doping are mainly composed of O 2p and Ti 3d orbitals.After Si doping,the valence band and conduction band of anatase TiO₂ are mainly composed of Si 3p,Ti 4s and Ti 3d orbitals.Si doping results in a blue shift of absorption edge of anatase TiO₂.

Keywords：density functional theory；anatase；electronic energy band