Si掺杂锐钛矿相TiO2的电子能带结构

摘要

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.%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.