Electronic structure and optical vibrational modes of 3C–SiC nanowires. (2nd February 2015)

• Record Type: Journal Article
• Authors: Trejo, Alejandro; Ojeda, Miguel; Cuevas, José Luis; Miranda, Á?lvaro; Pérez, Luis A.; Cruz–Irisson, Miguel
• Is Part Of: International journal of nanotechnology. Volume 12:Number 3/4(2015)
• Page Start: 275
• Page End: 284
• Publication Date: 2015-02-02
• Subjects: SiC nanowires -- silicon carbide -- DFT -- density functional theory -- phonons -- electronic structure -- optical vibration -- nanotechnology -- modelling -- supercell technique -- surface dangling bonds -- hydrogen atoms -- OH radicals -- hydroxyl radicals -- band gaps -- passivation -- phonon confinement; 620.505
• Languages: English
• ISSNs: 1475-7435

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.