Theoretical properties of the N vacancy in p-type GaN(Mg,H) at elevated temperatures

Abstract

The elevated-temperature properties of the N vacancy in Mg-doped, p-type GaN containing H were modeled using atomic-configuration energies and phonon densities of states obtained with density-functional theory. This study encompassed both equilibrium thermodynamics and the rates of diffusion and reaction processes and included the influences of a number of bound complexes involving the vacancy, the Mg dopant, and H. A comparison was made with published experimental information. Our results indicate that N vacancies extensively compensate Mg acceptors at higher doping levels.