Surveying acceptor dopants in beta-Ga₂O₃

With a wide band gap, high critical breakdown voltage, and low-cost substrates, Ga₂O₃ is a promising material for power electronics. As with many wide-band-gap semiconductors, obtaining better control over its electrical conductivity is critically important. Since both theory and experiment have indicated holes self-trap in Ga₂O₃, efficient p-type doping is not expected. However, a better understanding of acceptor dopants will be necessary for the full development of this material. In this work, the properties of group-II and group-V acceptor impurities in beta-Ga₂O₃ are explored using first-principles calculations based on hybrid density functional theory. Acceptor ionization energies and formation energies of these potential dopants are compared, and optical transitions are also determined for comparison with experiment.