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 ( IIIqV ) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites ( VqIII ) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, IIIqV defects dominate under III-rich conditions and VqIII 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.
Bibliographical noteCopyright 2014 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Chroneos, A. , Tahini, H.A. , Schwingenschlögl, U. and Grimes, R.W. (2014) Antisites in III-V semiconductors: Density functional theory calculations. Journal of Applied Physics, volume 116 (Article number 023505 )
and may be found at http://scitation.aip.org/content/aip/journal/jap/116/2/10.1063/1.4887135.