Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes

Julien Idé, Raphaël Méreau, Laurent Ducasse, Frédéric Castet, Yoann Olivier, Nicolas Martinelli, Jérǒme Cornil, David Beljonne

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

Molecular dynamics (MD) 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 (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.

langue originaleAnglais
Pages (de - à)5593-5603
Nombre de pages11
journalJournal of physical chemistry B
Volume115
Numéro de publication18
Les DOIs
Etat de la publicationPublié - 12 mai 2011
Modification externeOui

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