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Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/13568

Title: The stability of 3C-SiC(111) on Si(111) thin films: First-principles calculation
Authors: Abavare, E.K.K.
Kwakye-Awuah, Bright
Nunoo, Oswald A.
Amoako-Yirenkyire, Peter
Gebreyesus, G.
Yaya, Abu
Singh, Keshaw
Issue Date: 2021
Publisher: Elsevier
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.
Description: This article is published in Elsevier and also available at https://doi.org/10.1016/j.cplett.2021.138318
URI: 10.1016/j.cplett.2021.138318
Appears in Collections:College of Science

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