Abstract
Total-energy calculations predict that the As vacancy in GaAs adopts a 3+ charge state under p-type conditions, and that the formation energy of is competitive with that of the gallium interstitial . After a breathing-mode relaxation, which reduces the energy by more than 1.5 eV, the nearest-neighbor Ga atoms exhibit a nearly bonding configuration. On the basis of our results we propose that charged anion vacancies with -bonded cation neighbors should be examined as possible mechanisms for the compensation of p-type doping in III-V and II-VI semiconductors, and as possible facilitators of acceptor diffusion and anion self-diffusion in these materials.
DOI:https://doi.org/10.1103/PhysRevB.50.4962
©1994 American Physical Society