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Issue 6, 2011
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Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations

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Abstract

We have developed a theoretical platform for modelling temperature-dependent exciton transport in organic materials, using indenofluorene trimers as a case study. Our atomistic molecular dynamics simulations confirm the experimentally observed occurrence of a liquid crystalline smectic phase at room temperature and predict a phase transition to the isotropic phase between 375 and 400 K. Strikingly, the increased orientational disorder at elevated temperatures barely affects the ability of excitons to be transported over large distances, though disorder influences the directionality of the energy diffusion process. Detailed quantum-chemical calculations show that this result arises from a trade-off between reduced excitonic couplings and increased spectral overlap at high temperatures. Our results suggest that liquid crystalline oligomeric materials could be promising candidates for engineering optoelectronic devices that require stable and controlled electronic properties over a wide range of temperatures and supramolecular arrangements.

Graphical abstract: Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations

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Publication details

The article was received on 04 Sep 2010, accepted on 07 Feb 2011 and first published on 11 Mar 2011


Article type: Edge Article
DOI: 10.1039/C0SC00467G
Citation: Chem. Sci., 2011,2, 1025-1032

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    Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations

    T. A. Papadopoulos, L. Muccioli, S. Athanasopoulos, A. B. Walker, C. Zannoni and D. Beljonne, Chem. Sci., 2011, 2, 1025
    DOI: 10.1039/C0SC00467G

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