Electronic structure and optical properties of Ge- and F-doped α-Ga2O3: First-principles investigations*

The prospect of α-Ga2O3 in optical and electrical devices application is fascinating. In order to obtain better performance, Ge and F elements with similar electronegativity and atomic size are selected as dopants. Based on density functional theory (DFT), we systematically research the electronic structure and optical properties of doped α-Ga2O3 by GGA+U calculation method. The results show that Ge atoms and F atoms are effective n-type dopants. For Ge-doped α-Ga2O3, it is probably obtained under O-poor conditions. However, for F-doped α-Ga2O3, it is probably obtained under O-rich conditions. The doping system of F element is more stable due to the lower formation energy. In this investigation, it is found that two kinds of doping can reduce the α-Ga2O3 band gap and improve the conductivity. What is more, it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible region. Through the whole scale of comparison, Ge doping is more suitable for the application of transmittance materials, yet F doping is more appropriate for the application of deep ultraviolet devices. We expect that our research can provide guidance and reference for preparation of α-Ga2O3 thin films and photoelectric devices.