Theoretical investigation of vacancy related defects at 4H-SiC(0001̅)/SiO2 interface after wet oxidation

• Published in: Japanese Journal of Applied Physics Vol. 61; no. SH; p. SH1001
• Main Authors: Tsunasaki, Mukai, Ono, Tomoya, Uemoto, Mitsuharu
• Format: Journal Article
• Language: English
• Published: Tokyo IOP Publishing 25.03.2022; Japanese Journal of Applied Physics
• Subjects: C face; Carbon; Chemical bonds; Defects; Density functional theory; DFT calculation; Divacancies; First principles; interface; Interface defect; Interface stability; SiC/SiO; Silicon carbide; Silicon dioxide; Vacancies; Wet oxidation
• ISSN: 0021-4922; 1347-4065
• DOI: 10.35848/1347-4065/ac5a97

The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(0001¯)/SiO2 interface after wet oxidation are investigated by first-principles calculation based on the density functional theory. The difference in the total energy of the defects agrees with the experimental results concerning the density of defects. We found that the characteristic behaviors of the generation of defects are explained by the positions of vacancies and antisites in the SiC(0001¯) substrate and that the formation of silicon and carbon vacancies is relevant to the generation mechanism of defects. The generation of silicon and carbon vacancies is attributed to the termination of dangling bonds by H atoms introduced by wet oxidation, resulting in the generation of carbon-antisite–carbon-vacancy and divacancies defects in wet oxidation.