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.

arXiv comment8 figures, to be published in Japanese Journal of Applied Physics

References in corpus (7)

• Electrostatics-based finite-size correction for first-principles point defect calculations
• Atomic-Scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2
• Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
• Identification of the major cause of endemically poor mobilities in SiC/SiO2 structures
• Carbon Ejection from a SiO2/SiC(0001) Interface by Annealing in High-Purity Ar
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• Intrinsic origin of electron scattering at 4H-SiC(0001)/SiO${}_2$

Cited by in corpus (2)

• 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
• Effect of nitrogen introduced at the SiC/SiO${}_2$ interface and SiC side on the electronic states by first-principles calculation