Exciton Transport in Thin-Film Cyanine Dye J-Aggregates

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Exciton Transport in Thin-Film Cyanine Dye J-Aggregates

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Title: Exciton Transport in Thin-Film Cyanine Dye J-Aggregates
Author: Valleau, Stephanie; Saikin, Semion K.; Yung, Man-Hong; Aspuru-Guzik, Alan

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Citation: Valleau, Stephanie, Semion K. Saikin, Man-Hong Yung, and Alan Aspuru Guzik. 2012. Exciton transport in thin-film cyanine dye J-aggregates. Journal of Chemical Physics 137(3): 034109.
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Abstract: We present a theoretical model for the study of exciton dynamics in J-aggregated monolayers of fluorescent dyes. The excitonic evolution is described by a Monte-Carlo wave function approach which allows for a unified description of the quantum (ballistic) and classical (diffusive) propagation of an exciton on a lattice in different parameter regimes. The transition between the ballistic and diffusive regime is controlled by static and dynamic disorder. As an example, the model is applied to three cyanine dye J-aggregates: TC, TDBC, and U3. Each of the molecule-specific structure and excitation parameters are estimated using time-dependent density functional theory. The exciton diffusion coefficients are calculated and analyzed for different degrees of film disorder and are correlated to the physical properties and the structural arrangement of molecules in the aggregates. Further, exciton transport is anisotropic and dependent on the initial exciton energy. The upper-bound estimation of the exciton diffusion length in the TDBC thin-film J-aggregate is of the order of hundreds of nanometers, which is in good qualitative agreement with the diffusion length estimated from experiments.
Published Version: doi:10.1063/1.4732122
Other Sources: http://arxiv.org/abs/1202.5712
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:10386869
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