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

Authors: Alejandro Trejo; Miguel Ojeda; José Luis Cuevas; Álvaro Miranda; Luis A. Pérez; Miguel Cruz-Irisson

Addresses: Instituto Politécnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 DF, México ' Instituto Politécnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 DF, México ' Instituto Politécnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 DF, México ' Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 México D.F., México ' Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 México D.F., México ' Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 México D.F., México; Instituto Politécnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 D.F., México

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.

Keywords: 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.

DOI: 10.1504/IJNT.2015.067212

International Journal of Nanotechnology, 2015 Vol.12 No.3/4, pp.275 - 284

Received: 08 May 2021
Accepted: 12 May 2021

Published online: 28 Jan 2015 *

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