Morbec, JM and Miwa, RH (2011) Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires. Journal of Nanotechnology, 2011. 1 - 8. ISSN 1687-9503

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Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

Item Type: Article
Additional Information: This is the final published version of the article (version of record). It first appeared online via Hindawi Limited at - please refer to any applicable terms of use of the publisher.
Subjects: Q Science > QC Physics
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 25 Oct 2019 08:24
Last Modified: 25 Oct 2019 11:08

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