Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

Abstract

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.

Citation

(2011). Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires. Journal of Nanotechnology, 1 - 8. https://doi.org/10.1155/2011/203423

• Acceptance Date: May 11, 2011
• Publication Date: May 11, 2011
• Journal: Journal of Nanotechnology
• Print ISSN: 1687-9503
• Publisher: Hindawi
• Pages: 1 - 8
• DOI: https://doi.org/10.1155/2011/203423
• Publisher URL: http://dx.doi.org/10.1155/2011/203423