基于密度泛函理论框架下的第一性原理平面波超软赝势方法,构建了未掺杂与相同重氧空位金红石型和锐钛矿型TiO1.9375超胞模型,分别对模型进行了几何结构优化、能带结构分布和态密度分布的计算.结果表明,氧空位后金红石型和锐钛矿型TiO2体系体积均变大,同时,锐钛矿型TiO1.9375超胞的稳定性、迁移率以及电导率均高于金红石型TiO1.9375超胞.计算结果和实验结果相一致. Based on the first-principle plane-wave ultra-soft pseudopotential method in the framework of density functional theory (DFT), the unmodified and identical heavy oxygen vacancies of rutile and anatase TiO1.9375 cells were constructed. The geometrical structures The results show that the volumes of rutile and anatase TiO2 systems increase with the oxygen vacancies. At the same time, the stability of the anatase TiO1.9375 supercells, the mobility As well as the conductivity higher than the rutile TiO1.9375 cells. The calculated results are consistent with the experimental results.