Abstract
We have studied oxygen point defects with the plane-wave pseudopotential method in GaAs, GaN, and AlN. The calculations demonstrate a qualitatively different behavior of oxygen impurities in these materials. in GaAs acts as a deep center with an off-center displacement and negative-U behavior, in agreement with the experimental data. in GaN is found to be a shallow donor with a low formation energy, and is suggested to act as a partial source for the unintentional n-type conductivity commonly observed in GaN. O in AlN is also found to easily substitute for N, which is consistent with the experimentally observed large oxygen concentrations in AlN. However, in AlN is shown to be a deep center due to the wide band gap, in contrast with in GaN. Our calculations thus predict that isolated oxygen acts as a DX-type center in N alloys. Results for other oxygen point defect configurations and for the dominant native defects are also presented. © 1996 The American Physical Society.
- Received 15 July 1996
DOI:https://doi.org/10.1103/PhysRevB.54.16676
©1996 American Physical Society