Point defects in models of amorphous silicon and their role in structural relaxation

2001/08/08 by Cristiano L. Dias, Dias, Cristiano L., Laurent J. Lewis +3
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Silicon Nanostructures and Photoluminescence #Silicon and Solar Cell Technologies #Thin-Film Transistor Technologies #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/0108141

6 pages including 2 .eps figures; submitted to Physical Review Letters; additional publications on this and related topics can be found on web site http://www.esi.umontreal.ca/~grofnum

arxiv created 2001/08/08 · openalex publication_date 2001/08/08 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects can be defined in the amorphous solid, showing up as anomalies in the valence-charge/Voronoi-volume relation. The changes in the radial distribution functions that take place during annealing are shown to be in close agreement with recent, highly-accurate x-ray diffraction measurements. Our calculations provide strong evidence that structural relaxation in a-Si proceeds by the mutual annihilation of vacancies and interstitials, i.e., local structural changes rather than an overall relaxation of the network.

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