Electronic structure and optical vibrational modes of 3C-SiC nanowires
Abstract:
The electronic structure and vibrational optical modes of silicon carbide nanowires (SiCNWs) were studied using the first principles density functional theory. The nanowires were modelled along the [111] direction using the supercell technique passivating all the surface dangling bonds with H atoms, OH radicals and a combination of both. Results show that the full OH passivation lowers the band gap energy compared to the full H passivation owing to C-OH surface states. A shift of the highest optical vibrational modes of Si and C to lower frequency values compared to their bulk counterparts was observed in accordance with phonon confinement scheme.
Año de publicación:
2014
Keywords:
- DFT
- Silicon carbide
- nanowires
- Phonons
Fuente:


Tipo de documento:
Article
Estado:
Acceso restringido
Áreas de conocimiento:
- Nanostructura
- Ciencia de materiales
- Ciencia de materiales
Áreas temáticas de Dewey:
- Física
- Ingeniería y operaciones afines

Objetivos de Desarrollo Sostenible:
- ODS 9: Industria, innovación e infraestructura
- ODS 12: Producción y consumo responsables
- ODS 7: Energía asequible y no contaminante
