The stability of 3C-SiC(111) on Si(111) thin films: First-principles calculation

Abstract

We report total energy calculation to elucidate the interface structures between SiC(111) and Si(111) 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 Å2 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.