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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)5593-5603
Number of pages11
JournalJournal of physical chemistry B
Volume115
Issue number18
DOIs
Publication statusPublished - 12 May 2011
Externally publishedYes

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Perylene
Carrier mobility
carrier mobility
Charge carriers
Transport properties
Molecular dynamics
Charge transfer
charge carriers
Coloring Agents
Dyes
transport properties
dyes
molecular dynamics
valence
Computer simulation
simulation
Trajectories
trajectories
disorders
Derivatives

Cite this

Idé, Julien ; Méreau, Raphaël ; Ducasse, Laurent ; Castet, Frédéric ; Olivier, Yoann ; Martinelli, Nicolas ; Cornil, Jérǒme ; Beljonne, David. / Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes. In: Journal of physical chemistry B. 2011 ; Vol. 115, No. 18. pp. 5593-5603.
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Idé, J, Méreau, R, Ducasse, L, Castet, F, Olivier, Y, Martinelli, N, Cornil, J & Beljonne, D 2011, 'Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes', Journal of physical chemistry B, vol. 115, no. 18, pp. 5593-5603. https://doi.org/10.1021/jp111422v

Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes. / Idé, Julien; Méreau, Raphaël; Ducasse, Laurent; Castet, Frédéric; Olivier, Yoann; Martinelli, Nicolas; Cornil, Jérǒme; Beljonne, David.

In: Journal of physical chemistry B, Vol. 115, No. 18, 12.05.2011, p. 5593-5603.

Research output: Contribution to journalArticle

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