First principles modeling of defects in the Al₂O₃/In_0.53Ga_0.47As system

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the In_0.53Ga_0.47As surface saturated with a monolayer of Al₂O₃. The results are consistent with previous computational studies that As_Ga antisites are candidates for defects observed in capacitance voltage measurements on metal-oxide-semiconductor capacitors, as the As_Ga antisite introduces energy states near the valence band maximum and near the middle of the energy bandgap. However, substantial broadening in the distribution of the Ga_As charge transition levels due to the variation in the local chemical environment resulting from alloying on the cation (In/Ga) sublattice is found, whereas this effect is absent for As_Ga antisites. Also, charge transition energy levels are found to vary based on proximity to the semiconductor/oxide interfacial layer. The combined effects of alloy- and proximity-shift on the Ga_As antisite charge transition energies are consistent with the distribution of interface defect levels between the valence band edge and midgap as extracted from electrical characterization data. Hence, kinetic growth conditions leading to a high density of either Ga_As or As_Ga antisites near the In_0.53Ga_0.47As/Al₂O₃ interface are both consistent with defect energy levels at or below midgap.