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Understanding subtle changes in medium-range order in amorphous silicon.

Paule Dagenais1, Laurent J Lewis, Sjoerd Roorda

  • 1Département de Physique et Regroupement Québécois sur les Matériaux de Pointe (RQMP), Université de Montréal, CP 6128, Succursale Centre-Ville, Montréal, QC H3C 3J7, Canada.

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Summary
This summary is machine-generated.

Thermal relaxation in amorphous silicon (a-Si) can increase medium-range order. Our study shows that enhanced short-range order, not just dihedral angle changes, drives these structural modifications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Amorphous silicon (a-Si) exhibits complex structural disorder.
  • Thermal relaxation is known to induce structural changes in a-Si.
  • Experimental studies observe a new peak in the radial distribution function (RDF) of a-Si after annealing.

Purpose of the Study:

  • To investigate the relationship between short-range atomic rearrangements and the emergence of medium-range order in amorphous silicon.
  • To determine the primary cause of the observed RDF peak at 4.7 Å upon thermal relaxation.
  • To analyze the correlations between dihedral and tetrahedral angles in amorphous silicon.

Main Methods:

  • Detailed study of the radial distribution function (RDF) of an amorphous silicon model.
  • Analysis of short-range order up to second neighbors.
  • Examination of bivariate probability distributions of dihedral and tetrahedral angles.

Main Results:

  • An increase in short-range order is identified as a necessary factor for the observed changes in the RDF upon thermal relaxation.
  • Short-range order enhancement alone can account for the structural modifications, including the 4.7 Å RDF peak.
  • Small correlations between dihedral and tetrahedral angles are found, favoring specific bond angles (around 112.5° for staggered, 120° for eclipsed conformations).

Conclusions:

  • The emergence of medium-range order in amorphous silicon during thermal relaxation is significantly driven by improvements in short-range order.
  • The observed experimental changes in the RDF are likely a consequence of enhanced short-range atomic correlations.
  • Understanding these angle correlations provides deeper insight into the nature of disorder and ordering in amorphous silicon systems.