Electronic Structure, Total Energies, and Abundances of the Elementary Point Defects in GaAs

Abstract

The electronic structure and total energies of eight elementary isolated-${T}_{d}$-site point defects in GaAs have been calculated with use of the self-consistent Green's-function technique. We evaluate reaction energies and from these, using simple thermodynamic considerations, we predict which native defects should be abundant in As-rich or Ga-rich and in $n$-type or $p$-type material. Comparison with available experiments confirms our findings.