A Cause for SiC/SiO2 Interface States: the Site Selection of Oxygen in SiC

We show that in the SiC/SiO2 system the interface states in the lower half of the gap are the consequence of the behavior of oxygen in SiC. Investigating the elemental steps of oxidation on a simple model by means of ab initio density functional calculations we find that, in course of the oxidation, carbon-vacancy (V-C) - oxygen complexes constantly arise. The V-C+O complexes have donor states around E-V+0.8 eV. Their presence gives rise to a thin transition layer which is not SiO2 but an oxygen contaminated Si-rich interface layer producing the aforementioned gap states.