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.
Original language | English |
---|---|
Pages (from-to) | 275-284 |
Number of pages | 10 |
Journal | International Journal of Nanotechnology |
Volume | 12 |
Issue number | 3-4 |
DOIs | |
State | Published - 2014 |
Keywords
- DFT
- Nanowires
- Phonons
- Silicon carbide