摘要：采用基于密度泛函理论的第一性原理平面波超软赝势法,对Ta掺杂锐钛矿相TiO₂的电子结构和光学吸收性质进行计算。结果表明,TiO₂中掺杂Ta后,杂质能级与导带底混合,禁带宽度明显减小;杂质能级的引入和禁带宽度的减小使得Ta掺杂锐钛矿相TiO₂光吸收在可见光范围内出现明显吸收增强。

关键词：掺杂；锐钛矿；第一性原理

Abstract：Computations for electronic structures and optical properties of Ta doped anatase TiO₂ were carried out by first principle plane wave ultra-soft pseudo potential method based on the density functional theory.The results indicate that the impurity levels mixed with the bottom of conduction band and the forbidden band width decrease obviously after Ta atoms are doped in anatase TiO₂crystal.Both the introduction of impurity levels and the decreasing of band gap lead to the obvious absorption enhancement in the visible region for the Ta doped anatase TiO₂.

Keywords：doping;anatase;first principle