Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

Details Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2010-10-05

arxiv.org/abs/1010.0945v3

Journal of Nanotechnology, vol. 2011, Article ID 203423, 2011

Physics

Condensed Matter

Materials Science

6 pages, 5 figures; 8 pages, http://www.hindawi.com/journals/jnt/2011/203423/

Scientific paper

10.1155/2011/203423

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide 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.

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