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Dynamics of the excitonic coupling in organic crystals
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Aragó, Juan and Troisi, Alessandro (2015) Dynamics of the excitonic coupling in organic crystals. Physical Review Letters, 114 (2). 026402. doi:10.1103/PhysRevLett.114.026402 ISSN 0031-9007.
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Official URL: http://dx.doi.org/10.1103/PhysRevLett.114.026402
Abstract
We show that the excitonic coupling in molecular crystals undergoes a very large fluctuation at room temperature as a result of the combined thermal motions of the nuclei. This observation dramatically affects the description of exciton transport in organic crystals and any other phenomenon (like singlet fission or exciton dissociation) that originates from an exciton in a molecular crystal or thin film. This unexpected result is due to the predominance of the short-range excitonic coupling mechanisms (exchange, overlap, and charge-transfer mediated) over the Coulombic excitonic coupling for molecules in van der Waals contact. To quantify this effect we develop a procedure to evaluate accurately the short-range excitonic coupling (via a diabatization scheme) along a molecular dynamics trajectory of the representative molecular crystals of anthracene and tetracene.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics | ||||||
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): | Exciton theory, Molecular crystals, Chemistry, Organic | ||||||
Journal or Publication Title: | Physical Review Letters | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 0031-9007 | ||||||
Official Date: | 14 January 2015 | ||||||
Dates: |
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Volume: | 114 | ||||||
Number: | 2 | ||||||
Article Number: | 026402 | ||||||
DOI: | 10.1103/PhysRevLett.114.026402 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 31 December 2015 | ||||||
Date of first compliant Open Access: | 31 December 2015 | ||||||
Funder: | Seventh Framework Programme (European Commission) (FP7), European Research Council (ERC) | ||||||
Grant number: | FP7-PEOPLE-2012-IEF-329513 , 615834 |
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