TY - JOUR
T1 - The stability of 3C-SiC(1 1 1) on Si(1 1 1) thin films
T2 - First-principles calculation
AU - Abavare, Eric K.K.
AU - Kwakye-Awuah, Bright
AU - Nunoo, Oswald A.
AU - Amoako-Yirenkyire, Peter
AU - Gebreyesus, G.
AU - Yaya, Abu
AU - Singh, Keshaw
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/3
Y1 - 2021/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85099627146&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2021.138318
DO - 10.1016/j.cplett.2021.138318
M3 - Article
AN - SCOPUS:85099627146
SN - 0009-2614
VL - 766
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 138318
ER -