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Issue 1, 2008
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Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals

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Abstract

Taking the organic molecular material dithiophene–tetrathiafulvalene (DT–TTF) as an example of a high mobility organic molecular material, we use density functional calculations to calculate the dependency of the reorganization energy associated with charge carrier transport on: (i) the geometric and electronic responsiveness of the local molecular crystal environment, and, (ii) the local spatial extent of the charge carrier. We find that in our most realistic extended models the charge transfer reorganization energy is strongly dependent on carrier localization. In particular, whereas highly localized carriers are found to be highly susceptible to their charge transfer efficiency being affected by changes in the local crystal environment, more delocalized carriers are better able to maintain their low reorganization energies. Considering that maintaining a relatively small charge transfer reorganization energy magnitude is an important factor in achieving high carrier mobilities, we suggest that those materials better able to sustain carriers with short-range thermally resistant intermolecular delocalisation should be sought for device applications.

Graphical abstract: Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals

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Publication details

The article was received on 06 Sep 2007, accepted on 26 Oct 2007 and first published on 13 Nov 2007


Article type: Paper
DOI: 10.1039/B713688A
Citation: Phys. Chem. Chem. Phys., 2008,10, 121-127
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    Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals

    S. T. Bromley, F. Illas and M. Mas-Torrent, Phys. Chem. Chem. Phys., 2008, 10, 121
    DOI: 10.1039/B713688A

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