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Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals
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Sleigh, Jack P., McMahon, David Paul and Troisi, Alessandro (2009) Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals. Applied Physics A, Vol.95 (No.1 Sp. Iss. SI). pp. 147-152. doi:10.1007/s00339-008-5002-4 ISSN 0947-8396.
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Official URL: http://dx.doi.org/10.1007/s00339-008-5002-4
Abstract
The thermal fluctuation of the intermolecular hopping integral in the series of polyacene crystals (naphthalene, anthracene, tetracene, pentacene) was evaluated computationally using a combined molecular dynamics and quantum chemistry approach. It was shown that these large fluctuations can manifest themselves in a temperature-dependent relatively broad tail of the density of states extending from the valence band into the gap. It was also shown that this tail accounts for a large fraction of all states in the valence band and therefore it may be essential for accurately describing the charge transport and optical properties.
Item Type: | Journal Article | ||||
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Subjects: | T Technology > TA Engineering (General). Civil engineering (General) 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, Intermolecular forces, Pentacene, Molecular dynamics, Energy-band theory of solids | ||||
Journal or Publication Title: | Applied Physics A | ||||
Publisher: | Springer | ||||
ISSN: | 0947-8396 | ||||
Official Date: | April 2009 | ||||
Dates: |
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Volume: | Vol.95 | ||||
Number: | No.1 Sp. Iss. SI | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 147-152 | ||||
DOI: | 10.1007/s00339-008-5002-4 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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