Developing coarse-grained site models for excited electronic states of conjugated polymers

Christopher R. Collins; David J. Yaron

doi:10.1117/12.2190392

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20 August 2015 Developing coarse-grained site models for excited electronic states of conjugated polymers

Christopher R. Collins, David J. Yaron

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Proceedings Volume 9549, Physical Chemistry of Interfaces and Nanomaterials XIV; 95491I (2015) https://doi.org/10.1117/12.2190392
Event: SPIE Nanoscience + Engineering, 2015, San Diego, California, United States

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.

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Christopher R. Collins and David J. Yaron "Developing coarse-grained site models for excited electronic states of conjugated polymers", Proc. SPIE 9549, Physical Chemistry of Interfaces and Nanomaterials XIV, 95491I (20 August 2015); https://doi.org/10.1117/12.2190392

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