摘要：利用基于密度泛函理论的第一性原理方法对W-N共掺杂锐钛矿相TiO₂的能带结构、电子态密度及吸收光谱进行计算。结果表明,W-N共掺杂未改变锐钛矿相TiO₂的禁带宽度,仅在TiO₂价带顶附近引入N的2p杂质能级,并且掺杂系统的费米能级处于导带之内;W的5d轨道主要对TiO₂的价带底下边沿和导带有贡献,N的2p轨道主要对TiO2的价带顶上边沿和禁带内的孤立能级有贡献;W-N共掺杂增强了锐钛矿相TiO₂在340800 nm波长范围内的光吸收能力。

关键词：掺杂；锐钛矿；第一性原理

Abstract：The band structure,electronic density of states and absorption spectrum of W—N co-doped anatase TiO₂ were calculated using first principle based on the density functional theory.The results indicate that W—N co-doping does not change the band gap of anatase TiO₂,while N 2p doping energy level is incorporated into the band gap above the valence band maximum,and its Fermi energy level is located at the conduction band.W 5d orbital provides contributions to the bottom edge of valence band and conduction band,whereas N 2p contributes its orbital to the upper edge of valence band maximum and the isolated doping energy level located in the band gap.W—N co-doping enhances the absorption ability of anatase TiO₂ in the wave length range from 340 to 800 nm.

Keywords：doping;anatase;first principle