The rate-limiting step in the thermal oxidation of silicon carbide

Using first-principles density-functional calculations of the total energy, we performed a systematic study of the diffusion activation energies of O 2 and CO in SiO 2 and Si 1− x C x O 2 . Our results suggest that the dense Si 1− x C x O 2 (e.g., Si 2 CO 6 ) layer may play a critical role in the SiC thermal oxidation process. The out-diffusion of CO through SiO 2 or Si 2 CO 6 is the controlling step of the SiC thermal oxidation. Known experimental data are explained well by our results.

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