The calculated electronic and optical properties of β-Ga₂O₃ based on the first principles

Introduction: The electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an indirect band gap and the conduction band base is located at the Γ point. The stability of β-Ga2O3 is demonstrated by the calculation of elastic constants, and the ductility of β-Ga2O3 is demonstrated by the ratio of Poisson’s ratio to shear modulus. The optical property analysis shows that β-Ga2O3 has a high absorption capacity in the ultraviolet region, but a low absorption capacity in visible and infrared light. Context: The structure, optical, and electronic properties of β-Ga₂O₃ are calculated and analyzed based on first-principles calculation. The optimized structures of β-Ga₂O₃ are in good agreement with previously studied. In this paper, the elastic, electronic, and optical properties of β-Ga₂O₃ are calculated. Methods: The CASTEP code was employed to execute these calculations in the present work, where the exchange–correlation interactions were treated in the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional in the geometry optimizations and electronic and elastic properties.