Intrinsic defects in GaAs and InGaAs through hybrid functional calculations

Vacancies, antisites, and dangling bonds in GaAs and In0.5Ga0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental defect densities at the GaAs/oxide and InGaAs/oxide interfaces. In n-type GaAs, the Ga vacancy also shows defect levels in agreement with measured defect densities and competitive formation energies. For both GaAs and InGaAs, the As dangling bonds are located near the valence band maximum. The Ga dangling bond in GaAs is found just below the conduction band-edge in correspondence of experimentally observed states, whereas its defect level is resonant with the conduction band in InGaAs.