XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Supramolecular Organization and Charge Transport Properties of Self-Assembled pi–pi Stacks of Perylene Diimide Dyes
Julien idé1, Frédéric Castet1, Raphaël Méreau1, and Laurent Ducasse1
Yoann Olivier2, Nicolas Martinelli2, Jérôme Cornil2, and David Beljonne2

1 Université de Bordeaux, Institut des Sciences Moléculaires, 351 Cours de la Libération, 33405 Talence, France
2 Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons, Belgium
Molecular dynamics simulations have been coupled to Valence Bond/Hartree Fock (VB/HF) quantum-chemical calculations to evaluate the impact of diagonal and off-diagonal disorder on charge carrier mobilities in self-assembled one-dimensional stacks of a perylene diimide 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 timescales for charge versus molecular motion. Comparison to experiment suggests that charge transport in the crystal phase is limited by the presence of static defects.


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