Electronic transport and optical properties of five different phases (α, β, ε, δ and γ) of Ga2O3: A first-principles study

In the field of power and ultraviolet devices, Ga2O3 becomes an emerging semiconductor due to its large energy bandgap and suitable optical absorption wavelength at solar blind ultraviolet band. In this work, the electronic and optical properties of five Ga2O3 polymorphs are investigated by the first-principles calculations to study their potential in ultraviolet devices. The geometry structures, electronic structure, optical and electronic transport properties of five polymorphs have been investigated through GGA + U approach and deformation potential theory. Based on the deformation potential theory, the anisotropic electron mobility of five Ga2O3 polycrystals is obtained by analyzing the parameters obtained from the first-principles calculation. TCAD simulations using calculation results before show the spectral response of MSM solar-blind detectors based on five polymorphs, and indicating that ε-Ga2O3 is the best candidate material for solar blind UV detector. This work provides theoretical insights for the preparation of different phase gallium oxide materials and devices.