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:

scopusscopus
googlegoogle

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
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Objetivos de Desarrollo Sostenible:

  • ODS 9: Industria, innovación e infraestructura
  • ODS 12: Producción y consumo responsables
  • ODS 7: Energía asequible y no contaminante
Procesado con IAProcesado con IA