$\beta -\mathrm{G}{\mathrm{a}}_2{\mathrm{O}}_3$, a candidate material for power electronics and UV optoelectronics, shows strong room-temperature photoluminescence (PL). In addition to the three well-known bands of as-grown samples in the UV, blue, and green, also red PL was observed upon nitrogen doping. This raises the possibility of applying $\beta -\mathrm{G}{\mathrm{a}}_2{\mathrm{O}}_3$ nanostructures as white phosphors. Using an optimized, Koopmans-compliant hybrid functional, we show that most intrinsic point defects, as well as substitutional nitrogen, act as deep acceptors, and each of the observed PL bands can be explained by electron recombination with a hole trapped in one of them. We suggest this mechanism to be general in wide-band-gap semiconductors which can only be doped $n$-type. Calculations on the nitrogen acceptor reproduce the observed red luminescence accurately. Earlier we have shown that not only the energy, but the polarization properties of the UV band can be explained by self-trapped hole states. Here we find that the blue band has its origin mainly in singly negative Ga-O divacancies, and the green band is caused dominantly by interstitial O atoms (with minor contribution of Ga vacancies to both). These assignments can explain the experimentally observed dependence of the PL bands on free-electron concentration and stoichiometry. The information provided here paves the way for the conscious tuning of light emission from $\beta -\mathrm{G}{\mathrm{a}}_2{\mathrm{O}}_3$.

• Received 15 December 2017
• Revised 19 March 2018

DOI:https://doi.org/10.1103/PhysRevB.97.115163