Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires
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...
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| Format: | Article |
| Language: | English |
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Wiley
2011-01-01
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| Series: | Journal of Nanotechnology |
| Online Access: | http://dx.doi.org/10.1155/2011/203423 |
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| author | J. M. Morbec R. H. Miwa |
| author_facet | J. M. Morbec R. H. Miwa |
| author_sort | J. M. Morbec |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-12cba9dead014ff7aa7c424ea65b088e |
| institution | OA Journals |
| issn | 1687-9503 1687-9511 |
| language | English |
| publishDate | 2011-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Nanotechnology |
| spelling | doaj-art-12cba9dead014ff7aa7c424ea65b088e2025-08-20T02:02:10ZengWileyJournal of Nanotechnology1687-95031687-95112011-01-01201110.1155/2011/203423203423Theoretical Study of Carbon Clusters in Silicon Carbide NanowiresJ. M. Morbec0R. H. Miwa1Instituto de Ciências Exatas, Universidade Federal de Alfenas, 37130-000 Alfenas, MG, BrazilInstituto de Física, Universidade Federal de Uberlândia, P.O. Box 593, 38400-902 Uberlândia, MG, BrazilUsing 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.http://dx.doi.org/10.1155/2011/203423 |
| spellingShingle | J. M. Morbec R. H. Miwa Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires Journal of Nanotechnology |
| title | Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires |
| title_full | Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires |
| title_fullStr | Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires |
| title_full_unstemmed | Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires |
| title_short | Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires |
| title_sort | theoretical study of carbon clusters in silicon carbide nanowires |
| url | http://dx.doi.org/10.1155/2011/203423 |
| work_keys_str_mv | AT jmmorbec theoreticalstudyofcarbonclustersinsiliconcarbidenanowires AT rhmiwa theoreticalstudyofcarbonclustersinsiliconcarbidenanowires |