A comprehensive study of defects in gallium oxide by density functional theory

Ultrawide bandgap gallium oxide (Ga2O3) is a promising material for power semiconductor devices and deep ultraviolet (UV) solar-blind photodetectors. Understanding the properties of point defects in Ga2O3 is necessary to realize better-performing devices. A comprehensive study based on density functional theory (DFT), using the generalized gradient approximation (GGA): Perdew-Burke-Ernzerhof (PBE) exchange–correlation functional, of point defects in corundum (α), monoclinic (β), and orthorhombic (ε) phases of Ga2O3 is presented. The point defects include vacancies, interstitials, antisites, and extrinsic impurities in various phases of Ga2O3. Defect formation energies, charge transition energy levels, and defect concentrations variation with temperature are listed and presented under both gallium-rich (Ga-rich) and oxygen-rich (O-rich) growth conditions. The formation energy diagrams predict that the Ga2O3 phases favor the formation of Ga and O vacancies and the incorporation of extrinsic impurities. The calculations also show that the charge transition levels are deep inside the bandgap regardless of the Ga2O3 phase and growth environment. The impacts of temperature on the intrinsic point defects are analyzed by probing the vibrational modes of β-Ga2O3 thin films grown in a metal–organic chemical vapor deposition (MOCVD) system at 700 °C temperature and annealed at 1100 °C in an O-rich environment.