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

Eric K.K. Abavare, Bright Kwakye-Awuah, Oswald A. Nunoo, Peter Amoako-Yirenkyire, G. Gebreyesus, Abu Yaya, Keshaw Singh

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Abstract

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 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.

Original languageEnglish
Article number138318
JournalChemical Physics Letters
Volume766
DOIs
Publication statusPublished - Mar 2021

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