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    Vacancies in GaN bulk and nanowires: effect of self-interaction corrections

    187643.pdf (668.8Kb)
    Access Status
    Open access
    Authors
    Carter, Damien
    Fuchs, M.
    Stampfl, C.
    Date
    2012
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Carter, Damien and Fuchs, Martin and Stampfl, Catherine. 2012. Vacancies in GaN bulk and nanowires: effect of self-interaction corrections. Journal of Physics: Condensed Matter. 24: Article ID 255801.
    Source Title
    Journal of Physics: Condensed Matter
    DOI
    10.1088/0953-8984/24/25/255801
    ISSN
    0953-8984
    Remarks

    Copyright © 2012 IOP Institute of Physics. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/0953-8984/24/25/255801.

    URI
    http://hdl.handle.net/20.500.11937/9627
    Collection
    • Curtin Research Publications
    Abstract

    We investigate gallium and nitrogen vacancies in gallium nitride (GaN) bulk and nanowires using self-interaction corrected pseudopotentials (SIC). In particular, we examine the band structures to compare and contrast differences between the SIC results and standard density functional theory (DFT) results using a generalized gradient approximation (GGA) (Perdew et al 1996 Phys. Rev. Lett. 77 3865) functional. For pure nanowires, we observed similar trends in the bandgap behaviour, with the gap decreasing for increasing nanowire diameters (with larger bandgaps using SIC pseudopotentials). For gallium vacancies in bulk GaN and GaN nanowires, SIC results are similar to DFT-GGA results, albeit with larger bandgaps. Nitrogen vacancies in bulk GaN show similar defect-induced states near the conduction band, whilst a lower lying defect state is observed below the valence band for the DFT-GGA calculations and above the valence band for the SIC results. For nitrogen vacancies in GaN nanowires, similar defect states are observed near the conduction band, however, while the SIC calculations also show a defect state/s above the valence band, we were unable to locate this state for the DFT-GGA calculations (possibly because it is hybridized with edge states and buried below the valence band).

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