Ab initio study of oxygen point defects in GaAs, and AIN

T. Mattila, R.M. Nieminen

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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. OAs in GaAs acts as a deep center with an off-center displacement and negative-U behavior, in agreement with the experimental data. ON 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, ON in AlN is shown to be a deep center due to the wide band gap, in contrast with ON in GaN. Our calculations thus predict that isolated oxygen acts as a DX-type center in AlxGa1−xN alloys. Results for other oxygen point defect configurations and for the dominant native defects are also presented.
Original languageEnglish
Pages (from-to)16676-16682
JournalPhysical Review B
Issue number23
Publication statusPublished - 1996
MoE publication typeA1 Journal article-refereed


  • Ab initio


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