Oxidation Effect for the Carbon Related Defect Formation in SiC/SiO<sub>2</sub> Interface by First Principles Calculation

Abstract

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.