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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. doi:10.1021/ja903843c ISSN 0002-7863.

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Official URL: http://dx.doi.org/10.1021/ja903843c

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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, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > 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
Dates:
DateEvent
12 August 2009Published
Volume: Vol.131
Number: No.31
Number of Pages: 8
Page Range: pp. 11179-11186
DOI: 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)

Data sourced from Thomson Reuters' Web of Knowledge

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