Doping-induced bandgap tuning of α-Ga2O3 for ultraviolet lighting

We propose the novel strategy for indirect-to-direct band gap transition of gallium oxide-based semiconductors for ultraviolet lighting device through first-principles calculations using a screened hybrid functional. Our calculations show that the tuning of electronic band gap of alpha-Ga2O3 is straightforward by adding dopants, which mimics alloy-like system. In order to put the band gap in the energy range of ultraviolet light, Group-III (In, TI) at the Ga site and Group-V (N, P) or Group-VI (S, Se) at the 0 site are examined. We find that the most of doped Ga2O3 possess direct or nearly direct band gaps lying in the ultraviolet energy that is essential for optoelectronic devices. (C) 2017 Elsevier B.V. All rights reserved.