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    Vacancies and defect levels in III–V semiconductors

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    Vacancies and defect levels in III–V semiconductors.pdf
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    Type
    Article
    Authors
    Tahini, H. A.
    Chroneos, Alexander
    Grimes, R. W.
    Murphy, S. T.
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-08-13
    Online Publication Date
    2013-08-13
    Print Publication Date
    2013-08-14
    Permanent link to this record
    http://hdl.handle.net/10754/315780
    
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    Abstract
    Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.
    Citation
    Tahini HA, Chroneos A, Murphy ST, Schwingenschlögl U, Grimes RW (2013) Vacancies and defect levels in III-V semiconductors. Journal of Applied Physics 114: 063517. doi:10.1063/1.4818484.
    Publisher
    AIP Publishing
    Journal
    Journal of Applied Physics
    DOI
    10.1063/1.4818484
    Additional Links
    http://scitation.aip.org/content/aip/journal/jap/114/6/10.1063/1.4818484
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4818484
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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