First-principle calculations of electronic structures and polar properties of (κ, ε)-Ga2O3. (1st May 2018)

• Record Type: Journal Article
• Authors: Kim, Juyeong; Tahara, Daisuke; Miura, Yoshino; Kim, Bog G.
• Is Part Of: Applied physics express. Volume 11:Number 6(2018)
• Publication Date: 2018-05-01
• Subjects: Physics -- Periodicals; Technology -- Periodicals; 621.05
• DOI: 10.7567/APEX.11.061101
• Languages: English
• ISSNs: 1882-0778

Abstract

Abstract: Physical properties of κ- and ε-Ga2 O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in ε-Ga2 O3 . The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies. The polarization values of κ- and ε-Ga2 O3 were ∼26.39 and 24.44 µC/cm 2, respectively. The bandgap values of 4.62 and 4.27 eV were estimated with the hybrid functional method, which suggested an underestimation of the PBEsol functional values of 2.32 and 2.06 eV for κ- and ε-Ga2 O3, respectively.