Electronic structure and optical vibrational modes of 3C-SiC nanowires

摘要

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.