Realistic models of paracrystalline silicon

S. M. Nakhmanson, P. M. Voyles, Normand Mousseau, G. T. Barkema, and D. A. Drabold
Phys. Rev. B 63, 235207 – Published 31 May 2001
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Abstract

We present a procedure for the preparation of physically realistic models of paracrystalline silicon based on a modification of the bond-switching method of Wooten, Winer, and Weaire. The models contain randomly oriented cSi grains embedded in a disordered matrix. Our technique creates interfaces between the crystalline and disordered phases of Si with an extremely low concentration of coordination defects. The resulting models possess structural and vibrational properties comparable with those of good continuous random network models of amorphous silicon and display realistic optical properties, correctly reproducing the electronic band gap of amorphous silicon. The largest of our models also shows the best agreement of any atomistic model structure that we tested with fluctuation microscopy experiments, indicating that this model has a degree of medium-range order closest to that of the real material.

  • Received 2 January 2001

DOI:https://doi.org/10.1103/PhysRevB.63.235207

©2001 American Physical Society

Authors & Affiliations

S. M. Nakhmanson*

  • Department of Physics and Astronomy and CMSS, Ohio University, Athens, Ohio 45701

P. M. Voyles

  • Department of Physics, University of Illinois, 1110 West Green St., Urbana, Illinois 61801
  • NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540

Normand Mousseau

  • Department of Physics and Astronomy and CMSS, Ohio University, Athens, Ohio 45701

G. T. Barkema§

  • Theoretical Physics, Utrecht University, Princetonplein 5, 3584 CC Utrecht, the Netherlands

D. A. Drabold

  • Department of Physics and Astronomy and CMSS, Ohio University, Athens, Ohio 45701

  • *Present address: Department of Physics, North Carolina State University, Raleigh, North Carolina 27695. Email address: nakhmans@nemo.physics.ncsu.edu
  • Current address: Bell Laboratories, Lucent Technologies, Murray Hill, NJ 07974. Email address: pvoyles@bell-labs.com
  • Email address: mousseau@helios.phy.ohiou.edu
  • §Email address: barkema@phys.uu.nl
  • Email address: drabold@ohiou.edu

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Issue

Vol. 63, Iss. 23 — 15 June 2001

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