Approximate ab initio calculations of electronic structure of amorphous silicon

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Durandurdu M., DRABOLD D., MOUSSEAU N.

PHYSICAL REVIEW B, vol.62, no.23, pp.15307-15310, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 62 Issue: 23
  • Publication Date: 2000
  • Doi Number: 10.1103/physrevb.62.15307
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.15307-15310
  • Abdullah Gül University Affiliated: No


We report on oh initio calculations of electronic states of two large and realistic models of amorphous silicon generated using a modified version of the Wooten-Winer-Weaire algorithm and relaxed, in both cases, with a Keating and a modified Stillinger-Weber potentials. The models have no coordination defects and a very narrow bond-angle distribution. We compute the electronic density-of-states and pay particular attention to the nature of the band-tail states around the electronic gap. All models show a large and perfectly clean optical gap and realistic Urbach tails. Based on these results and the extended quasi-one-dimensional stringlike structures observed for certain eigenvalues in the band tails, we postulate that the generation of model a-Si without localized states might be achievable under certain circumstances.