Structural stability and energy levels of carbon-related defects in amorphous SiO${}_2$ and its interface with SiC

Abstract

We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO${}_2$ using the melt-quench technique in molecular dynamics. Considering the position dependence of the O chemical potential near and far from the SiC/SiO${}_2$ interface, we determine the most abundant forms of carbon-related defects: Far from the interface, the CO${}_2$ or CO in the internal space in SiO${}_2$ is abundant and they are electronically inactive; near the interface, the carbon clustering is likely and a particular mono-carbon defect and a di-carbon defect induce energy levels near the SiC conduction-band bottom, thus being candidates for the carrier traps.

8 figures, to be published in Japanese Journal of Applied Physics