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Inward diffusion of oxygen on a silicon surface

Hoshino1, Nishioka

  • 1Faculty of Pharmaceutical Sciences, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan.

Physical Review Letters
|September 16, 2000
PubMed
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Density functional theory computations reveal that oxygen diffusion into silicon substrates is facilitated by surface dangling bonds. This process has a low activation energy, suggesting efficient oxygen incorporation into silicon.

Area of Science:

  • Surface Science
  • Computational Materials Science
  • Solid-State Chemistry

Background:

  • Understanding oxygen diffusion on silicon surfaces is crucial for semiconductor manufacturing.
  • Previous studies have explored oxygen interactions with silicon, but detailed mechanisms remain under investigation.

Purpose of the Study:

  • To elucidate the diffusion mechanism of oxygen atoms adsorbed on a silicon surface.
  • To quantify the activation energy for inward oxygen diffusion into the silicon substrate.

Main Methods:

  • Density functional theory (DFT) cluster computations were employed.
  • Calculations focused on modeling oxygen atom adsorption and diffusion on a silicon surface.

Main Results:

Related Experiment Videos

  • The activation energy for oxygen diffusion into the silicon substrate was calculated to be 1.6 eV.
  • A significant reduction in activation energy was observed due to the presence of surface dangling bonds.
  • An intermediate species facilitating Si-O bond rearrangement was identified.
  • Enhanced inward diffusion was noted with the adsorption of a second oxygen atom.
  • Conclusions:

    • Surface dangling bonds play a critical role in lowering the activation energy for oxygen diffusion into silicon.
    • The findings provide insights into the initial stages of silicon oxidation and oxygen incorporation.
    • Further adsorption of oxygen can accelerate the diffusion process.