Ab initio investigation on intrinsic Ga vacancies in β-Ga2O3 utilizing hybrid functional combined with the shell DFT-1/2 approach

• Published in: Computational materials science 2025-02, Vol.249, p.113607, Article 113607
• Main Authors: Hao, L.Y., Zhang, X.P., Niu, M.Y., Shen, S.K., Liu, X., Zhang, S.L., Du, J.L., Wang, P.P., Liu, P., Fu, E.G.
• Format: Article
• Language: English
• Subjects: Electronic structures; Ga vacancy; Optical properties; shell DFT-1/2; β-Ga2O3
• ISSN: 0927-0256
• DOI: 10.1016/j.commatsci.2024.113607

[Display omitted] The monoclinic crystal system β-gallium oxide (β-Ga2O3) is an advantageous semiconductor, characterized by a substantial bandgap of approximately 4.8 eV, exceptional stability under ambient conditions, and transparency to ultraviolet (UV) light. In practical applications, it is critical to effectively manage defects within β-Ga2O3. Failure to rigorously control defect types and concentrations can significantly compromise device stability and reliability. Among the prevalent and impactful defects, Ga intrinsic vacancies notably affect the optoelectronic performance of β-Ga2O3, yet they have not been comprehensively studied using suitable generalized approximations. This paper systematically examines the electronic and optical properties of β-Ga2O3 with intrinsic Ga vacancies using hybrid functional methods combined with the shell DFT-1/2 approach. Key properties analyzed include electronic bandgap and density of states, structural properties like elastic constants and phonon dispersion, and optoelectronic properties such as permittivity, absorption spectra, and electronic energy-loss spectra. Detailed discussion is provided on the formation energy curves of these Ga intrinsic defects.