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

Umedjon Khalilov, Geoffrey Pourtois, Annemie Bogaerts, Adri C.T. Van Duin, Erik C. Neyts

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


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 coreultrathin 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.

Original languageEnglish (US)
Pages (from-to)719-725
Number of pages7
Issue number2
StatePublished - Jan 21 2013

All Science Journal Classification (ASJC) codes

  • Materials Science(all)


Dive into the research topics of 'Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires'. Together they form a unique fingerprint.

Cite this