Cocemasov Alexandr I, Brinzari Vladimir I, Nika Denis L
J Phys Condens Matter. 2020 May 20;32(22):225703. doi: 10.1088/1361-648X/ab720d.
Defect energy formation, lattice distortions and electronic structure of cubic InO with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1-4 atoms of Sn, Ga and O in both substitutional and interstitial (structural vacancy) positions, were examined. It was demonstrated, that formation of substitutional Ga and Sn defects are spontaneous, while formation of interstitial defects requires an activation energy. The donor-like behavior of interstitial Ga defects with splitting of conduction band into two subbands with light and heavy electrons, respectively, was revealed. Contrarily, interstitial O defects demonstrate acceptor-like behavior with the formation of acceptor levels or subbands inside the band gap. The obtained results are important for an accurate description of transport phenomena in InO with substitutional and interstitial defects.
利用密度泛函理论从理论上研究了含有锡、镓和氧杂质的立方氧化铟的缺陷能量形成、晶格畸变和电子结构。研究了不同类型的点缺陷，包括处于替代和间隙（结构空位）位置的1 - 4个锡、镓和氧原子。结果表明，替代镓和锡缺陷的形成是自发的，而间隙缺陷的形成需要活化能。揭示了间隙镓缺陷具有施主类行为，其导带分裂为分别具有轻电子和重电子的两个子带。相反，间隙氧缺陷表现出受主类行为，在带隙内形成受主能级或子带。所得结果对于准确描述具有替代和间隙缺陷的氧化铟中的输运现象具有重要意义。
