Self-limiting oxidation in small-diameter Si nanowires

U. Khalilov, G. Pourtois, A. C.T.Van Duin, E. C. Neyts

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56 Scopus citations


Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core-shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core | ultrathin SiO 2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO 2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiO x (x ≤ 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process.

Original languageEnglish (US)
Pages (from-to)2141-2147
Number of pages7
JournalChemistry of Materials
Issue number11
StatePublished - Jun 12 2012

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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