Journal of Computer-Aided Materials Design

, Volume 5, Issue 1, pp 55–60 | Cite as

Atomistic features of the amorphous–crystal interface in silicon

  • Noam Bernstein
  • Michael J. Aziz
  • Efthimios Kaxiras
Article
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Abstract

We simulate the amorphous–crystal interface in silicon using a combination of interatomic potential molecular-dynamics and tight- binding conjugate-gradient relaxation. The samples we create have high quality crystalline and amorphous portions. We develop some localized measures of order to characterize the interface, including a missing neighbor vector and the bond angle deviation. We find that the measures of order interpolate smoothly from a bulk crystal value to a bulk amorphous value across a 7 Å thick interface region. The interface structures exhibit a number of interesting features. The crystal planes near the interface are nearly perfect, with a few dimer defects similar to the Si(100) 2×1 reconstruction. Interfaces produced with one constant temperature simulation method are rough, with several layers of atoms forming <110> chains and (111) facets. A different simulation method produces more planar interfaces with only a few <110> chains.

Amorphous semiconductors Amorphous–crystal interfaces Atomistic simulation Molecular-dynamics simulation Silicon Structural properties Tight-binding simulation 

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Copyright information

© Kluwer Academic Publishers 1998

Authors and Affiliations

  • Noam Bernstein
    • 1
  • Michael J. Aziz
    • 1
  • Efthimios Kaxiras
    • 1
  1. 1.Division of Engineering and Applied SciencesHarvard UniversityCambridgeU.S.A

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