Antisites in III-V semiconductors: Density functional theory calculations

A. Chroneos, Hassan Ali Tahini, Udo Schwingenschlögl, R. W. Grimes

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Abstract

Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.
Original languageEnglish (US)
Pages (from-to)023505
JournalJournal of Applied Physics
Volume116
Issue number2
DOIs
StatePublished - Jul 14 2014

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