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First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO2/4H–SiC Interface

The carbon vacancy in bulk 4H‐SiC and in the vicinity of an SiO2/(0001)‐4H‐SiC interface using density‐functional theory is studied. It is found that the migration is hindered in the immediate vicinity of the interface, with the energy barrier for diffusion being ≈15% greater than the same defect in bulk 4H‐SiC. Herein, it is shown that the increased barrier is a consequence of the stabilization of the vacancy in the immediate interface due to a combination of strengthened reconstructions and interfacial relaxation, coupled with the destabilization of the transition‐state structure.