Oxygen vacancies and donor impurities in β-Ga2O3

作者：Joel B. Varley, J. R. Weber, Anderson Janotti, Chris G. Van de Walle · 发表于：Applied Physics Letters · 年份：2010 · DOI：10.1063/1.3499306 · 被引用次数：1058 · 研究领域：Ga2O3 and related materials、ZnO doping and properties、Advanced Photocatalysis Techniques

Using hybrid functionals we have investigated the role of oxygen vacancies and various impurities in the electrical and optical properties of the transparent conducting oxide β-Ga2O3. We find that oxygen vacancies are deep donors, and thus cannot explain the unintentional n-type conductivity. Instead, we attribute the conductivity to common background impurities such as silicon and hydrogen. Monatomic hydrogen has low formation energies and acts as a shallow donor in both interstitial and substitutional configurations. We also explore other dopants, where substitutional forms of Si, Ge, Sn, F, and Cl are shown to behave as shallow donors.