First-principles study of defect equilibria in lithium zinc nitride

First-principles calculations are performed in order to investigate defect equilibria in lithium zinc nitride (LiZnN). The formation energies of native defects and their thermal equilibrium concentrations are evaluated, considering vacancies, interstitials, and cation anti-site defects under relevant conditions of chemical potentials. It is clarified that acceptor-like Li anti-sites are dominant under ordinary p(N2)-T conditions. The concentrations of donor-like defects, which can compensate the negative charge of ionized Li anti-sites, are much lower. This results in the formation of holes with a high concentration even in undoped LiZnN.