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Advanced Materials

Optical Bandgaps of π-Conjugated Organic Materials at the Polymer Limit: Experiment and Theory

Authors

  • J. Gierschner,

    1. Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, 7000 Mons, Belgium
    2. Institute for Physical and Theoretical Chemistry, University of Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
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  • J. Cornil,

    1. Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, Place du Parc 20, 7000 Mons, Belgium
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  • H.-J. Egelhaaf

    1. Institute for Physical and Theoretical Chemistry, University of Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
    2. Christian-Doppler Lab for Surface-Optical Materials, Konarka Austria R&D GmbH, Altenberger Str. 69, 4040 Linz, Austria
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  • The work in Mons was partly supported by the Belgian Federal Government “Interuniversity Attraction Pole in Supramolecular Chemistry and Catalysis, PAI 5/3”, the Technological Attraction Pole SOLTEX, and the Belgian National Fund for Scientific Research (FNRS/FRFC). J. C. is an FNRS Research Associate.

Abstract

In this Review, the extreme care that must be taken when predicting the optical properties of conjugated polymers via the oligomer approach, and when comparing theoretical and experimental data, is illustrated. In the first part, conceptual strategies for the correct determination of optical transitions from experimental spectra and relevant extrapolation procedures at the polymer limit are introduced. The impact of conformational, substitution, solvent, and solid-state effects on the optical properties is discussed in light of experimental data reported for molecular backbones based on phenylene, phenylenevinylene, and thiophene repeat units. A comparison is then made between experimental results and those provided by standard quantum-chemical methods, to assess their reliability.

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