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Hydrogen interaction with dislocations in Si

Ewels1, Leoni, Heggie

  • 1CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom.

Physical Review Letters
|October 4, 2000
PubMed
Summary
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Hydrogen plasma significantly lowers the activation energy for dislocation mobility in silicon. This study reveals a specific hydrogen-assisted mechanism for dislocation movement, matching experimental findings.

Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Materials Science

Background:

  • Dislocation mobility in silicon is crucial for its mechanical properties and semiconductor device fabrication.
  • Understanding the influence of hydrogen on dislocations is key to controlling silicon's behavior.

Purpose of the Study:

  • To investigate the atomic-level mechanisms of hydrogen's effect on dislocation mobility in silicon.
  • To determine the role of hydrogen and hydrogen molecules in the core of partial dislocations.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Simulated interactions between hydrogen (H) and molecular hydrogen (H2) with the 90-degree partial dislocation core in silicon.

Main Results:

Related Experiment Videos

  • Identified a specific pathway for dislocation motion involving kink formation and migration.
  • This pathway occurs at hydrogenated core bonds within the silicon lattice.
  • The calculated activation energy for this hydrogen-mediated motion is 1.2 eV, matching experimental data.

Conclusions:

  • Hydrogen plasma significantly reduces the activation energy for dislocation mobility in silicon.
  • The identified kink formation and migration mechanism at hydrogenated core bonds explains the experimental observations.