N2, NO, and O2 molecules in LiGaO2 in both Ga and Li sites and their relation to the vacancies

Abstract

Doping of the ultrawide bandgap semiconductor LiGaO2 (Eg=5.6 eV) with N2, NO, and O2 molecules placed in either Ga or Li vacancies is studied using first-principles calculations. These molecular dopants are considered potential acceptors for p-type doping. Their optimal placement and orientation relative to the lattice is studied as well as their transition levels and energy of formation. Unfortunately, they are found to have deep acceptor level transition states. We discuss the relation of the transition levels to the one-electron levels, their spin state, and defect wave functions. They are found to be closely related to those of the corresponding vacancies.