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为了研究锐钛矿TiO2晶体中高氧空位浓度对电子寿命的影响,利用基于局域密度泛函理论框架下的广义梯度近似平面波超软赝势方法,用第一性原理对含高氧空位浓度的锐钛矿TiO2晶体进行了结构优化处理、能带分布和态密度分布计算,表明在温度一定和高氧空位浓度的条件下,锐钛矿TiO2的电子寿命随氧空位浓度的增大而减小;电子浓度的大小对电子寿命无影响.同时,锐钛矿TiO2晶体中高氧空位浓度时,发现有莫特相变的现象.
In order to study the influence of the vacancy concentration of high oxygen vacancies in anatase TiO2 crystal on electron lifetime, a generalized gradient approximation plane wave super soft pseudopotential method based on local density functional theory The results show that the electronic life of anatase TiO2 decreases with the increase of oxygen vacancy concentration under certain temperature and high oxygen vacancy concentration The electron concentration has no effect on the electron life, meanwhile, the phenomenon of Mott phase transition is found when the anatase TiO2 crystal has high oxygen vacancy concentration.