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Oxygen diffusion through the disordered oxide network during silicon oxidation.

Angelo Bongiorno1, Alfredo Pasquarello

  • 1Institut de Théorie des Phénomènes Physiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

Physical Review Letters
|March 23, 2002
PubMed
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Oxygen molecules (O2) migrate through disordered silicon dioxide (SiO2) during silicon oxidation. This atomic-scale study identifies O2 as the diffusing species, revealing its percolation path and energy landscape.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Silicon oxidation is crucial for semiconductor manufacturing.
  • Understanding oxygen diffusion in silicon dioxide (SiO2) is key to controlling oxidation processes.
  • Previous models lacked atomic-scale detail on oxygen transport mechanisms.

Purpose of the Study:

  • To provide an atomic-scale description of long-range oxygen migration in disordered SiO2.
  • To identify the diffusing oxygen species and its transport mechanism.
  • To characterize the interstitial network for oxygen diffusion.

Main Methods:

  • Sequential application of first-principles calculations, classical molecular dynamics, and Monte Carlo simulations.
  • Simulations spanned relevant length and time scales for atomic migration.

Related Experiment Videos

  • Statistical description of the interstitial network and its properties.

    • Main Results:

    • Oxygen molecule (O2) identified as the sole transported species.
    • O2 percolates through interstitial sites without network atom exchange.
    • The interstitial network's potential energy landscape and connectivity were statistically described.
    • Calculated activation energy agrees well with experimental data.

    Conclusions:

    • O2 molecule diffusion is the dominant mechanism for long-range oxygen migration in SiO2.
    • The study provides a detailed atomic-scale understanding of oxygen transport in silicon oxidation.
    • Findings offer insights for optimizing semiconductor fabrication processes.