Potential energy landscape of an interstitial O2 molecule in a SiO2 film near the SiO2/Si(001) interface

Hiromichi Ohta*, Takanobu Watanabe, Iwao Ohdomari

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


Potential energy distribution of interstitial O2 molecule in the vicinity of SiO2/Si(001) interface is investigated by means of classical molecular simulation. A 4-nm-thick SiO2 film model is built by oxidizing a Si(001) substrate, and the potential energy of an O2 molecule is calculated at Cartesian grid points with an interval of 0.05 nm in the SiO2 film region. The result shows that the potential energy of the interstitial site gradually rises with approaching the interface. The potential gradient is localized in the region within about 1 nm from the interface, which coincides with the experimental thickness of the interfacial strained layer. The potential energy is increased by about 0.62 eV at the SiO2/Si interface. The result agrees with a recently proposed kinetic model for dry oxidation of silicon [Phys. Rev. Lett. 96, 196102 (2006)], which argues that the oxidation rate is fully limited by the oxidant diffusion.

Original languageEnglish
Article number155326
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
Publication statusPublished - 2008 Oct 29

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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