Modeling of a SiO2/Si(001) structure including step and terrace configurations

Takanobu Watanabe, Iwao Ohdomari

Research output: Contribution to journalConference articlepeer-review

15 Citations (Scopus)


Large-scale modeling of a SiO2/Si(001) structure including a couple of monoatomic steps has been performed by using a novel inter-atomic potential energy function for Si, O mixed systems. The SiO2 film was formed by layer-by-layer insertion of O atoms into Si-Si bonds of Si(001) 2×1 reconstructed surface misoriented from surface normal by 3.2°. Just after the backbond oxidation of the dimer structures, a clear difference in the structural order of oxide films appeared between two types of terraces on which the dimer rows run perpendicular and parallel to the step lines. The difference is explained by the difference in stretching directions of Si-Si intervals into which O atoms are inserted. It was also found that the oxide structure near the step preferentially became amorphous after further oxidation. These results suggest a possibility that the structure of thin oxide film can be controlled by the initial Si surface preparation.

Original languageEnglish
Pages (from-to)116-121
Number of pages6
JournalApplied Surface Science
Publication statusPublished - 2000 Aug 1
Event5th International Symposium on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-5) - Provence, France
Duration: 1999 Jul 61999 Jul 9

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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