Supramolecular Organization and Charge Transport Properties of Self-Assembled π−π Stacks of Perylene Diimide Dyes
- 1 March 2011
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 115 (18), 5593-5603
- https://doi.org/10.1021/jp111422v
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.Keywords
This publication has 55 references indexed in Scilit:
- Influence of Structural Dynamics on Polarization Energies in Anthracene Single CrystalsThe Journal of Physical Chemistry C, 2010
- Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure−Charge Transport RelationshipsJournal of the American Chemical Society, 2010
- Modeling Charge Transport in Organic Photovoltaic MaterialsAccounts of Chemical Research, 2009
- Electronic polarization effects on charge carriers in anthracene: A valence bond studyPhysical Review B, 2008
- Charge Mobility of Discotic Mesophases: A Multiscale Quantum and Classical StudyPhysical Review Letters, 2007
- Dendron-functionalized perylene diimides with carrier-transporting ability for red luminescent materialsPolymer, 2005
- High‐Mobility Air‐Stable n‐Type Semiconductors with Processing Versatility: Dicyanoperylene‐3,4:9,10‐bis(dicarboximides)Angewandte Chemie-International Edition, 2004
- Induced Alignment of a Solution-Cast Discotic Hexabenzocoronene Derivative for Electronic Devices Investigated by Surface X-ray DiffractionJournal of the American Chemical Society, 2003
- Electron Interactions between Nucleoside Pairs in Canonical B-DNA: I. Transfer IntegralsThe Journal of Physical Chemistry B, 2001
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984