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Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods

Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods
Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods
We present a computational study by density functional theory (DFT) of entire silicon nanorods with up to 1648 atoms without any periodicity or symmetry imposed. The nanorods have been selected to have varying aspect ratios and levels of surface passivation with hydrogen. The structures of the nanorods have been optimized using a density functional tight-binding approach, while energies and electronic properties have been computed using linear-scaling DFT with plane-wave accuracy with the ONETEP (Skylaris et al 2005 J. Chem. Phys. 122 084119) program. The aspect ratio and surface passivation (1 × 1 and 2 × 1 reconstructions) along with the size of the nanorods which leads to quantum confinement along all three dimensions, significantly affect their electronic properties. The structures of the nanorods also show interesting behaviour as, depending on their characteristics, they can in certain areas retain the structure of bulk silicon while in other parts significantly deviate from it.
condensed matter: electrical, magnetic and optical, semiconductors, surfaces, interfaces and thin films, condensed matter: structural, mechanical & thermal, nanoscale science and low-D systems
0953-8984
025303-[10pp]
Zonias, Nicholas
c1b6fb01-4048-4751-8b40-65e5363adbd5
Lagoudakis, Pavlos
ea50c228-f006-4edf-8459-60015d961bbf
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Zonias, Nicholas
c1b6fb01-4048-4751-8b40-65e5363adbd5
Lagoudakis, Pavlos
ea50c228-f006-4edf-8459-60015d961bbf
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Zonias, Nicholas, Lagoudakis, Pavlos and Skylaris, Chris-Kriton (2009) Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods. Journal of Physics: Condensed Matter, 22 (2), 025303-[10pp]. (doi:10.1088/0953-8984/22/2/025303).

Record type: Article

Abstract

We present a computational study by density functional theory (DFT) of entire silicon nanorods with up to 1648 atoms without any periodicity or symmetry imposed. The nanorods have been selected to have varying aspect ratios and levels of surface passivation with hydrogen. The structures of the nanorods have been optimized using a density functional tight-binding approach, while energies and electronic properties have been computed using linear-scaling DFT with plane-wave accuracy with the ONETEP (Skylaris et al 2005 J. Chem. Phys. 122 084119) program. The aspect ratio and surface passivation (1 × 1 and 2 × 1 reconstructions) along with the size of the nanorods which leads to quantum confinement along all three dimensions, significantly affect their electronic properties. The structures of the nanorods also show interesting behaviour as, depending on their characteristics, they can in certain areas retain the structure of bulk silicon while in other parts significantly deviate from it.

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More information

Published date: 10 December 2009
Keywords: condensed matter: electrical, magnetic and optical, semiconductors, surfaces, interfaces and thin films, condensed matter: structural, mechanical & thermal, nanoscale science and low-D systems
Organisations: Chemistry, Physics & Astronomy

Identifiers

Local EPrints ID: 149269
URI: http://eprints.soton.ac.uk/id/eprint/149269
ISSN: 0953-8984
PURE UUID: 66b9db4f-d875-4637-ac6b-cb5ad3dc4838
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 12 Jul 2010 11:07
Last modified: 20 Jul 2019 00:54

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