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 () decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites () show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, defects dominate under III-rich conditions and 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.
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Research Article| July 09 2014
Antisites in III-V semiconductors: Density functional theory calculations
H. A. Tahini;
A. Chroneos, H. A. Tahini, U. Schwingenschlögl, R. W. Grimes; Antisites in III-V semiconductors: Density functional theory calculations. J. Appl. Phys. 14 July 2014; 116 (2): 023505. https://doi.org/10.1063/1.4887135
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