Oxygen vacancies significantly influence the electronic and optical properties of oxide films, affecting the performance of photodetectors and power devices. However, their role in metastable materials such as κ-Ga2O3 remains underexplored. In this study, we apply hybrid density functional theory to investigate the thermodynamic, electronic, and optical properties of oxygen vacancies in κ-Ga2O3, revealing that they create a deep donor defect in the bandgap, which in turn affects both defect levels and optical transition energies due to Ga displacement
- Wenyong Feng
- Paiwen Fang
- Yanli Pei
