  This paper provides an accurate theoretical defect energy database for pure
and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods
for high-throughput defect calculations based on corrections of results
obtained with local and semi-local functionals. Point defects as well as
nearest-neighbor and second-nearest-neighbor pair defects were investigated in
charge states ranging from -5 to 5. Ga-V:Bi systems (GaP:Bi, GaAs:Bi, and
GaSb:Bi) were thoroughly investigated with significantly slower, higher
fidelity hybrid Heyd-Scuseria-Ernzerhof (HSE) and significantly faster, lower
fidelity local density approximation (LDA) calculations. In both approaches
spurious electrostatic interactions were corrected with the Freysoldt
correction. The results were verified against available experimental results
and used to assess the accuracy of a previous band alignment correction. Here,
a modified band alignment method is proposed in order to better predict the HSE
values from the LDA ones. The proposed method allows prediction of defect
energies with values that approximate those from the HSE functional at the
computational cost of LDA (about 20x faster for the systems studied here).
Tests of selected point defects in In-V:Bi materials resulted in corrected LDA
values having a mean absolute error (MAE)=0.175 eV for defect levels vs. HSE.
The method was further verified on an external database of defects and
impurities in CdX (X=S, Se, Te) systems, yielding a MAE=0.194 eV. These tests
demonstrate the correction to be sufficient for qualitative and
semi-quantitative predictions, and may suggest transferability to many
semiconductor systems without significant loss in accuracy. Properties of the
remaining In-V:Bi defects and all Al-V:Bi defects were predicted with the use
of the modified band alignment method.
