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

The effects of transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) doping on the stability, electronic structure and optical properties of β-Ga₂O₃ have been studied using GGA and GGA + U. The results show that the U value can correct the strong interaction of the d-layer, causing orbital hybridization and affecting the position and number of impurity energy levels. It can move the conduction band to higher energy levels and weaken the role of Ga-3p in the valence band. The Ti-doped β-Ga₂O₃ is easily formed, followed by V, Cr, Sc, Fe, Mn, Co, Ni, Cu, and Zn doping. Some bands change regularly with the increase of atomic number. All systems become degraded semiconductors after doping. All doping will make the β-Ga₂O₃ red shift. Among them, the absorption intensity of Cu doping in the visible light range is significantly improved. (paper)