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 simpli fi ed 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, As Al , As In and V As demonstrate the lowest defect formation energy, respectively. All antisite defects including As In , As Al , In As and Al As , exhibit donor-like behavior in the band gap as well as V As . Both V In and V Al are amphoteric defects, which can behave as donor defects or acceptor defects.