Intrinsic point defects investigation in InAlAs with extrapolated defect transition level

The intrinsic point defects in InAlAs have been studied by first-principles calculations, with a simplified approach to rescale the charge transition levels from the semilocal to the hybrid functional level. Both antisite defects and vacancy defects exhibit a high sensitivity to growth conditions. For Al-poor, In-poor and As-poor growth conditions, AsAl, AsIn and VAs demonstrate the lowest defect formation energy, respectively. All antisite defects including AsIn, AsAl, InAs and AlAs, exhibit donor-like behavior in the band gap as well as VAs. Both VIn and VAl are amphoteric defects, which can behave as donor defects or acceptor defects.