Jump to main content
Jump to site search

Issue 2, 2013
Previous Article Next Article

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

Author affiliations

Abstract

The application of core–shell Si–SiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the core–shell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics.

Graphical abstract: Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

Back to tab navigation

Publication details

The article was received on 21 Aug 2012, accepted on 13 Nov 2012 and first published on 16 Nov 2012


Article type: Paper
DOI: 10.1039/C2NR32387G
Citation: Nanoscale, 2013,5, 719-725
  •   Request permissions

    Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

    U. Khalilov, G. Pourtois, A. Bogaerts, A. C. T. van Duin and E. C. Neyts, Nanoscale, 2013, 5, 719
    DOI: 10.1039/C2NR32387G

Search articles by author

Spotlight

Advertisements