Effect of transition metals doping on electronic structure and optical properties of ?-Ga₂O₃

Abstract The effects of transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) doping on the stability, electronic structure optical properties ? -Ga 2 O 3 have been studied using GGA + U. results show that U value can correct strong interaction d-layer, causing orbital hybridization affecting position number impurity energy levels. It move conduction band to higher levels weaken role Ga-3p in valence band. Ti-doped is easily formed, followed by Sc, Zn doping. Some bands change regularly with increase atomic number. All systems become degraded semiconductors after will make red shift. Among them, absorption intensity Cu visible light range significantly improved.