[1P01-32] Poster session

[1P13] Energetics of initial oxidation on the SiC(0001)-(3×3) reconstruction by first-principles calculations

*Motomune Nomura¹, Kaori Seino¹ (1. Kyushu Institute of Technology (Japan))

First-principles calculations were performed to evaluate the initial oxidation mechanism on the 4H-SiC(0001)-(3×3) surface reconstruction under Si-rich conditions. For high-efficient SiC power semiconductors, carbon-related defects near the interface must be reduced. Based on the symmetry of the (3×3) twisted reconstruction, the Si–Si bonds were considered as adsorption sites for oxygen atoms, and the adsorption energies were systematically compared for coverages ranging from 1/9 to 4/9 monolayer (ML). At 4/9 ML, we found a configuration that is energetically more stable than the previously experimentally proposed initial oxidation structure. The diffusion pathway and its corresponding diffusion energy barrier for an O atom from the experimentally proposed model to our identified structure was also investigated by using the CI-NEB method.

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