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Supramolecular Organization and Charge Transport Properties of Self-Assembled π-π Stacks of Perylene Diimide Dyes

Julien Idé, Raphael Méreau, Laurent Ducasse, Frédéric Castet, Yoann Olivier, Nicolas Martinelli, Jérôme Cornil and David Beljonne, New York (2011)

Molecular dynamics (MD) simulations have been coupled to valence bond/Hartree-Fock (VB/HF) quantum-chemical calculations to evaluate the impact of diagonal and offdiagonal disorder on charge carrier mobilities in self-assembled one-dimensional stacks of a perylene diimide (PDI) derivative. The relative distance and orientation of the PDI cores probed along the MD trajectories translate into fluctuations in site energies and transfer integrals that are calculated at the VB/HF level. The charge carrier mobilities, as obtained from time-of-flight numerical simulations, span several orders of magnitude depending on the relative time scales for charge versus molecular motion. Comparison to experiment suggests that charge transport in the crystal phase is limited by the presence of static defects

Partners : UMons

Place of Publication : New York

Date of Publication : 2011/03/01

Additional Data : J. Phys. Chem. B, 2011, 115 (18), pp 5593–5603

Link to the online version of the article.

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