A first-principles study of the structural and electronic properties of III–V/thermal oxide interfaces

A theoretical study of the structural and electronic properties of the interfaces between a set of III–V compound semiconductors of technological interest and their native oxides is reported. First-principles techniques have been applied to model the reaction of oxidation of the GaAs(0 0 1)–β2(2 × 4) surface and to generate a set of representative models of the atomic structure of a thermally grown GaAs/native oxide interface. The obtained models have been extended to the InAs/ and In0.5Ga0.5As/native oxide interfaces case. The impact of indium on both the structural changes occurring during the oxidation of the substrate and the resulting electronic properties has been quantified.