Oxidation effect for the carbon related defect formation in SiC/SiO2 interface by first principles calculation

摘要

Summary form only given. The complete presentation was not made available for publication as part of the conference proceedings. We used first principles molecular dynamics calculations to study the formation of defects at the 4H-SiC (0001)/siO2 interface by thermal oxidation. O2 molecules introduced at the interface easily form the C-C-C defect structure along with the Si-O-Si structure. The central carbon atom in the C-C-C defect is three-fold coordinated and it induces mid-gap states, which correspond to the energy level of the (C2)si defect structure, known as the dumb-bell structure.