Abstract:The properties of the interface between Si(111) and 3C-SiC(111) grown by the method of coordinated substitution of atoms were studied by the density functional theory in spin-polarized approximation. The most favourable atomic configuration at the interface was found. It is shown that SiC faces Si with the carbon plane, and SiC separates 3 Si atoms out of 16 from the second layer of substrate atoms. As a result, the 3 Si atoms in the substrate each have 3 bonds instead of 4, and the 3 C atoms in the bottom lay… Show more
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