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A realistic description of the charge carrier wave function in microcrystalline polymer semiconductors
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Cheung, David L., McMahon, David Paul and Troisi, Alessandro. (2009) A realistic description of the charge carrier wave function in microcrystalline polymer semiconductors. Journal of the American Chemical Society, Vol.131 (No.31). pp. 11179-11186. ISSN 0002-7863
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Official URL: http://dx.doi.org/10.1021/ja903843c
Abstract
The electronic structure of the charge carrier in one of the most commonly used semiconducting polymers (poly(3-hexylthiophene (P3HT)) is described using a combination of classical and quantum chemical methods. It is shown that the carriers are localized in correspondence with long-lived traps which are present also in the crystalline phase of the polymer. The existence of activated transport for very ordered polymer phases (regardless of the strength of the polaron formation energy) is explained, and the trapped states, postulated by many phenomenological models, are described for the first time with chemical detail. It is shown that computational chemistry methods can be used to fill the gap between phenomenological descriptions of charge transport in polymers and microscopic descriptions of the individual quantum dynamic processes.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
| Library of Congress Subject Headings (LCSH): | Conjugated polymers, Organic semiconductors, Polythiophenes, Field-effect transistors, Charge transfer, Electronic structure, Polymers -- Electric properties |
| Journal or Publication Title: | Journal of the American Chemical Society |
| Publisher: | American Chemical Society |
| ISSN: | 0002-7863 |
| Official Date: | 12 August 2009 |
| Volume: | Vol.131 |
| Number: | No.31 |
| Number of Pages: | 8 |
| Page Range: | pp. 11179-11186 |
| Identification Number: | 10.1021/ja903843c |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/17474 |
Data sourced from Thomson Reuters' Web of Knowledge
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