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Exciton dynamics in phthalocyanine molecular crystals
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Fornari, Rocco P., Aragó, Juan and Troisi, Alessandro (2016) Exciton dynamics in phthalocyanine molecular crystals. The Journal of Physical Chemistry C, 120 (15). pp. 7987-7996. doi:10.1021/acs.jpcc.6b01298 ISSN 1932-7447.
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Official URL: http://dx.doi.org/10.1021/acs.jpcc.6b01298
Abstract
The exciton transport properties of an octa(butyl)-substituted metal-free phthalocyanine (H2-OBPc) molecular crystal have been explored by means of a combined computational (molecular dynamics and electronic structure calculations) and theoretical (model Hamiltonian) approximation. The excitonic couplings in phthalocyanines, where multiple quasi-degenerate excited states are present in the isolated chromophore, are computed with a multistate diabatization scheme which is able to capture both short- and long-range excitonic coupling effects. Thermal motions in phthalocyanine molecular crystals at room temperature cause substantial fluctuation of the excitonic couplings between neighboring molecules (dynamic disorder). The average values of the excitonic couplings are found to be not much smaller than the reorganization energy for the excitation energy transfer, and the commonly assumed incoherent regime for this class of materials cannot be invoked. A simple but realistic model Hamiltonian is proposed to study the exciton dynamics in phthalocyanine molecular crystals or aggregates beyond the incoherent regime.
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): | Phthalocyanines, Molecular crystals , Hamiltonian systems | ||||||||
Journal or Publication Title: | The Journal of Physical Chemistry C | ||||||||
Publisher: | American Chemical Society | ||||||||
ISSN: | 1932-7447 | ||||||||
Official Date: | 28 March 2016 | ||||||||
Dates: |
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Volume: | 120 | ||||||||
Number: | 15 | ||||||||
Page Range: | pp. 7987-7996 | ||||||||
DOI: | 10.1021/acs.jpcc.6b01298 | ||||||||
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: | 28 March 2017 | ||||||||
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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