Modeling of SiO2/Si(100) interface structure by using extended -Stillinger-Weber potential

Takanobu Watanabe*, Iwao Ohdomari

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)


Large scale modeling of ultrathin SiO2 films on Si(100) surfaces has been performed using our original potential, which was developed to simulate both Si and SiO2 crystal systems. A SiO2 film was formed by layer-by-layer insertion of oxygen atoms into Si-Si bonds in a Si wafer from one of the surfaces. The thickness of the obtained SiO2 layer was about 17.2 Å, and it showed the presence of the structural transition layer; the average Si-O-Si bond angle becomes smaller in the region closer to the SiO2/Si interface. The peak of Si-O-Si bond angle distribution is shifted toward a narrower angle from the equilibrium angle of 144°, in agreement with experimental results reported so far.

Original languageEnglish
Pages (from-to)370-373
Number of pages4
JournalThin Solid Films
Issue number1-2
Publication statusPublished - 1999


  • Computer simulation
  • Interfaces
  • Oxidation
  • Silicon
  • Silicon oxide

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry


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