Vacancies and defect levels in III–V semiconductors

H. A. Tahini, Alexander Chroneos, R. W. Grimes, S. T. Murphy, Udo Schwingenschlögl

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47 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)063517
JournalJournal of Applied Physics
Issue number6
StatePublished - Aug 13 2013

ASJC Scopus subject areas

  • General Physics and Astronomy


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