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An ad hoc tight binding method to study the electronic structure of semiconducting polymers
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McMahon, David Paul and Troisi, Alessandro (2009) An ad hoc tight binding method to study the electronic structure of semiconducting polymers. Chemical Physics Letters, Vol.480 (No.4-6). pp. 210-214. doi:10.1016/j.cplett.2009.09.032 ISSN 0009-2614.
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Official URL: http://dx.doi.org/10.1016/j.cplett.2009.09.032
Abstract
A linear-scaling method, based on the definition of a localized molecular orbital set, for the calculation of the electronic structure of a conjugated polymer, is presented and applied to substituted polythiophenes. The ability of this method to predict the localization of the electronic wave function due to structural disorder and to compute the density of states is evaluated. The method is particularly suitable for the analysis of the electronic structure of snapshots deriving from classical molecular dynamics simulations of polymers. We present one such analysis evaluating the effect of inter-chain coupling on the resulting density of states. (C) 2009 Elsevier B.V. All rights reserved.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Organic semiconductors, Polymers -- Electric properties, Molecular orbitals, Conjugated polymers, Charge transfer, Polythiophenes, Electronic structure | ||||
Journal or Publication Title: | Chemical Physics Letters | ||||
Publisher: | Elsevier BV | ||||
ISSN: | 0009-2614 | ||||
Official Date: | 8 October 2009 | ||||
Dates: |
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Volume: | Vol.480 | ||||
Number: | No.4-6 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 210-214 | ||||
DOI: | 10.1016/j.cplett.2009.09.032 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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