The stability of 3C-SiC(1 1 1) on Si(1 1 1) thin films: First-principles calculation

We report total energy calculation to elucidate the interface structures between SiC(1 1 1) and Si(1 1 1) with unequal atom densities due to apparent lattice matching between them. The result shows one stable and three metastable structures for a particular interfacial system with energy differences ranging from 10–52 meV per Ų for both Si-C and Si-Si interfaces respectively. It was observed that, there is atomic undulation near the Si-C interface pinched at Si substrate. The interface formation energies indicates Si-Si is more favourable compared with Si-C. The electronic structure reveals metallic character due to electron transfer from SiC to Si due to relative electronegativity differences between Si and C atoms.