On the c -Si| a -SiO 2 interface in hyperthermal Si oxidation at room temperature

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

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


The exact structure and properties of the Si|SiO 2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si|SiO 2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si|SiO 2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si|SiO 2 interface obtained in traditional thermal oxidation.

Original languageEnglish (US)
Pages (from-to)21856-21863
Number of pages8
JournalJournal of Physical Chemistry C
Issue number41
StatePublished - Oct 18 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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