First-principle calculations of electronic structures and polar properties of (κ,ε)-Ga₂O₃

Abstract

Physical properties of κ- and ε-Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in ε-Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies. The polarization values of κ- and ε-Ga2O3 were ∼26.39 and 24.44 µC/cm2, 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-Ga2O3, respectively.