Interfacial Ga-As suboxide: Structural and electronic properties

The structural and electronic properties of Ga-As suboxide representative of the transition region at the GaAs/oxide interface are studied through density functional calculations. Two amorphous models generated by quenches from the melt are taken under consideration. The absence of As-O bonds indicates that the structure is a mixture of GaAs and Ga-oxide, in accordance with photoemission experiments. The band edges of the models are found to be closely aligned to those of GaAs. The simulation of charging and discharging processes leads to the identification of an As-related defect with an energy level at similar to 0.7 eV above the GaAs valence band maximum, in good agreement with the experimental density of interface states. (C) 2015 AIP Publishing LLC.