Translator Disclaimer
15 June 2001 Charge transport in conjugated materials: insight from quantum chemical calculations
Author Affiliations +
Proceedings Volume 4279, Organic Photonic Materials and Devices III; (2001) https://doi.org/10.1117/12.429378
Event: Symposium on Integrated Optics, 2001, San Jose, CA, United States
Abstract
The electronic structure of neutral and singly charged conjugated molecular clusters is investigated by means of quantum-chemical calculations. We first assess the influence of interchain interactions on the nature of the singly charged species (polarons) in organic conjugated polymers. In a two- chain model aggregate, the polaron is found to be delocalized over the two conjugated chains for short interchain separation. Such a delocalization strongly affects the geometric and electronic relaxation phenomena induced by charge injection, which in turn lead to a dramatic spectral redistribution of the linear absorption cross section. We then consider pentacene clusters built from the experimental crystal structure and compute the HOMO and LUMO bandwidths, which are decisive parameters for charge transport in the limiting case of band-like motion (i.e., complete delocalization of the excess charge over a large number of interacting molecules). Very large bandwidths are obtained, in agreement with the remarkable electron and hole charge-carrier mobilities reported recently for ultrahigh purity pentacene single crystals.
© (2001) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
David Beljonne, J. P. Cornil, J. Ph. Calbert, and Jean-Luc Bredas "Charge transport in conjugated materials: insight from quantum chemical calculations", Proc. SPIE 4279, Organic Photonic Materials and Devices III, (15 June 2001); https://doi.org/10.1117/12.429378
PROCEEDINGS
6 PAGES


SHARE
Advertisement
Advertisement
Back to Top