In this work, we investigated the influence of oxygen vacancy on the electronic band structures and dopant migration properties of Sn-doped TiO₂ (both rutile and anatase phases) using density functional calculations. Our results demonstrated that the oxygen vacancy could significantly reduce electronic band gaps of Sn-doped TiO₂, and result in direct-indirect transition of band structures. The migration of interstitial Sn atom in rutile phase is found to be much easier than that in anatase phase, and the presence of oxygen vacancy can significantly reduce the migration barrier.

中文翻译：

---

密度泛函研究氧缺陷对掺锡TiO _2中电子能带结构和掺杂迁移的影响

在这项工作中，我们使用密度泛函计算研究了氧空位对Sn掺杂TiO ₂（金红石相和锐钛矿相）的电子能带结构和掺杂物迁移性能的影响。我们的结果表明，氧空位可以显着减少掺Sn的TiO _2的电子带隙，并导致能带结构的直接-间接转变。发现间隙性Sn原子在金红石相中的迁移比锐钛矿相中的迁移容易得多，并且氧空位的存在可以显着降低迁移障碍。