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Title: Theory of electronic properties of amorphous silicon-carbon alloys: effects of short-range disorder
Authors: Denteneer, P. J H 
Kelires, Pantelis C. 
Keywords: Carbon;Geometry;Monte Carlo method;Mathematical models;Silicon alloys;Molecular dynamics
Issue Date: 1993
Publisher: Elsevier
Source: Solid State Communications,1993, Volume 87, Issue 9, Pages 851-855
Abstract: Homopolar (like-atom) bonding and thresfold carbon coordination are found to drastically affect the electronic properties of amorphous silicon-carbon alloys. First-principles pseudopotential calculations based on amorphous geometries obtained from Monte Carlo empirical simulations show that incorporating C in Si-rich samples, in tetrahedral arrangements with heteropolar bonds only, increases the energy gap. This tendency is drastically reversed in C-rich samples because of graphitelike geometries. Like-atom bonds, in samples of all compositions, reduce the gap as well. The maximum gap is reached in samples of near-stoichiometric composition.
ISSN: 0038-1098
Rights: © 1993 Elsevier Ltd. All rights reserved.
Type: Article
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