Ab initio study of oxygen point defects in GaAs, GaN, and AlN
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© 1996 American Physical Society (APS). This is the accepted version of the following article: Mattila, T. & Nieminen, Risto M. 1996. Ab initio study of oxygen point defects in GaAs, GaN, and AlN. Physical Review B. Volume 54, Issue 23. 16676-16682. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.54.16676, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.54.16676.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1996
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Mcode
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Language
en
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16676-16682
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Physical Review B, Volume 54, Issue 23
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. 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. © 1996 The American Physical Society.Description
Keywords
GaAs, GaN, AlN, oxygen point defects
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Citation
Mattila, T. & Nieminen, Risto M. 1996. Ab initio study of oxygen point defects in GaAs, GaN, and AlN. Physical Review B. Volume 54, Issue 23. 16676-16682. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.54.16676.