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A very general rate expression for charge hopping in semiconducting polymers
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Fornari, Rocco P., Aragó, Juan and Troisi, Alessandro (2015) A very general rate expression for charge hopping in semiconducting polymers. The Journal of Chemical Physics, 142 (18). 184105. doi:10.1063/1.4920945 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4920945
Abstract
We propose an expression of the hopping rate between localized states in semiconducting disordered polymers that contains the most used rates in the literature as special cases. We stress that these rates cannot be obtained directly from electron transfer rate theories as it is not possible to define diabatic localized states if the localization is caused by disorder, as in most polymers, rather than nuclear polarization effects. After defining the separate classes of accepting and inducing nuclear modes in the system, we obtain a general expression of the hopping rate. We show that, under the appropriate limits, this expression reduces to (i) single-phonon rate expression or (ii) the Miller-Abrahams rate or (iii) a multi-phonon expression. The description of these limits from a more general expression is useful to interpolate between them, to validate the assumptions of each limiting case, and to define the simplest rate expression that still captures the main features of the charge transport. When the rate expression is fed with a range of realistic parameters the deviation from the Miller-Abrahams rate is large or extremely large, especially for hopping toward lower energy states, due to the energy gap law.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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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): | Hopping conduction, Semiconductors, Polarization (Nuclear physics) , Polymers | ||||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | 13 May 2015 | ||||||||
Dates: |
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Volume: | 142 | ||||||||
Number: | 18 | ||||||||
Article Number: | 184105 | ||||||||
DOI: | 10.1063/1.4920945 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 17 November 2016 | ||||||||
Date of first compliant Open Access: | 20 December 2016 | ||||||||
Funder: | Seventh Framework Programme (European Commission) (FP7), European Research Council (ERC) | ||||||||
Grant number: | FP7-PEOPLE-2012-IEF-329513 (FP7), 615834 (ERC) |
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