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. The present 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. The results indicated that N vacancies extensively compensated Mg acceptors at higher doping levels.

Theoretical Properties of the N Vacancy in p-Type GaN(Mg,H) at Elevated Temperatures. S.M.Myers, A.F.Wright, M.Sanati, S.K.Estreicher: Journal of Applied Physics, 2006, 99[11], 113506 (12pp)