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Proceedings Paper

Developing coarse-grained site models for excited electronic states of conjugated polymers
Author(s): Christopher R. Collins; David J. Yaron
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Paper Abstract

Models in which each aromatic ring of a conjugated polymer is treated as a single site provide useful coarse grained models of electronic properties. The ability of such models to describe the lowest-energy, exciton, state is explored by parameterizing various forms of site models to data from time-dependent density functional theory (TDDFT). TDDFT data is generated for polythiophene oligomers with between 2 and 4 rings, and with randomly chosen tosional angles between adjacent rings. The best site models can reproduce the TDDFT data with a mean absolute error of about 0.13 eV. The coupling between adjacent rings is found to have a cosine dependence on the interplanar angle between these rings.

Paper Details

Date Published: 20 August 2015
PDF: 5 pages
Proc. SPIE 9549, Physical Chemistry of Interfaces and Nanomaterials XIV, 95491I (20 August 2015); doi: 10.1117/12.2190392
Show Author Affiliations
Christopher R. Collins, Carnegie Mellon Univ. (United States)
David J. Yaron, Carnegie Mellon Univ. (United States)

Published in SPIE Proceedings Vol. 9549:
Physical Chemistry of Interfaces and Nanomaterials XIV
Sophia C. Hayes; Eric R. Bittner, Editor(s)

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