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Excited state calculations on fluorene-based polymer blends: Effect of stacking orientation and solvation

J. Chem. Phys. 126, 181101 (2007); doi:10.1063/1.2732341

Published 8 May 2007

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John Glenn S. Ramon and Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204 and Center for Materials Chemistry, University of Houston, Houston, Texas 77204
Polyfluorene-based polymer blends have been utilized in the development of optoelectronic devices. The constituent copolymers are chemically designed to facilitate more efficient electron/hole mobility, thereby enhancing control over exciton formation and dissociation. When appropriate pairs of these are blended together, intermolecular charged-particle localizations are induced, leading to significant intermolecular charge-transfer character and luminescence that exhibit some sensitivity to their interfacial orientation. The authors report on a time-dependent density functional theory quantum chemical investigation of the relevant excited states of the polymer blend poly[9,9-dioctylfluorene-co-N-(4-butylphenyl)diphenylamine]/poly(9,9-dioctylfluorene-co-benzothiadiazole. They show that the calculated excited states generally agree with experimental observations although there is a consistent underestimation of the charge-transfer states. Further, they show sensitivity to lateral shifts in interfacial stacking. Finally, solvation with a low dielectric solvent greatly stabilizes the charge-transfer states. ©2007 American Institute of Physics
History: Received 7 March 2007; accepted 28 March 2007; published 8 May 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/181101/1
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Supplemental Material

KEYWORDS and PACS

Keywords
PACS
  • 61.41.+e
    Structure of polymers, elastomers, and plastics
  • 72.20.Fr
    Low-field transport and mobility; piezoresistance (semiconductors/insulators)
  • 71.35.-y
    Excitons and related phenomena
  • 71.70.-d
    Level splitting and interactions (condensed matter)
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (20)
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