Structure and energetics of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems revealed by first-principles calculations: Defects in SiC, SiO$_{\rm 2}$, and just at their interface

Takuma Kobayashi; Yu-ichiro Matsushita

doi:10.1063/1.5100754

paper

Structure and energetics of carbon-related defects in SiC (0001)/SiO $_{2}$ systems revealed by first-principles calculations: Defects in SiC, SiO $_{2}$ , and just at their interface

arXiv:1901.07730 · doi:10.1063/1.5100754

Abstract

We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO $_{2}$ systems. We clarify the stable position (SiC side, SiO $_{2}$ side, or just at the SiC/SiO $_{2}$ interface) of defects depending on the oxidation environment. Under an O-rich condition, the di-carbon antisite ((C $_{2}$ ) $_{Si}$ ) in the SiC side is stable and critical for $n$ -channel MOSFETs, whereas the di-carbon defect (Si-C-C-Si) at the interface becomes critical under an O-poor condition. Our results suggest that the oxidation of SiC under a high-temperature O-poor condition is favorable in reducing the defects, in consistent with recent experimental reports.

17 pages, 10 figures

Structure and energetics of carbon-related defects in SiC (0001)/SiO2​ systems revealed by first-principles calculations: Defects in SiC, SiO2​, and just at their interface

Abstract

Structure and energetics of carbon-related defects in SiC (0001)/SiO $_{2}$ systems revealed by first-principles calculations: Defects in SiC, SiO $_{2}$ , and just at their interface