The role of oxygen vacancies in the electronic and optical properties of κ-Ga₂O₃.

ABSTRACT: Oxygen vacancies are regarded as crucial defects greatly affecting the electronic and optical properties of oxide films and devices, yet systematic studies on κ-Ga₂O₃ are still lacking. Herein, we investigate the thermodynamic, electronic, and optical properties of oxygen vacancies in κ-Ga₂O₃ using density functional theory calculations with the hybrid functional. The electronic structure reveals that oxygen vacancies create a deep donor defect in the bandgap, with defect levels and transition energies influenced by Ga atom displacement and localized electron dynamics. This interplay explains the stability of vacancies at specific sites and their connection to experimentally observed defect levels. Additionally, oxygen vacancies generate distinct

SUBMITTER: Feng W 

PROVIDER: S-EPMC12824346 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature