论文标题
Cutic In2O3中Sn-，Ga-，O基的缺陷复合物的能量，结构和电子特征
Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3
论文作者
论文摘要
理论上使用密度函数理论研究了理论上研究了与SN，GA和O杂质的Cutic In2O3的缺陷能量形成，晶格失真和电子结构。检查了不同类型的点缺陷，其中检查了替代性和间质（结构空位）位置中SN，GA和O的1至4个原子。证明了替代性GA和SN缺陷的形成是自发的，而间质缺陷的形成需要激活能量。揭示了将导带分裂为带有轻质和重电子的两个子带的间隙GA缺陷的供体样行为。相反，间质O缺陷表明了受体样的行为，并形成受体级别或频带间隙内部的子带。获得的结果对于具有替代和间质缺陷的IN2O3中的运输现象的准确描述很重要。
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 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 In2O3 with substitutional and interstitial defects.
