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Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals

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Abstract

The thermal fluctuation of the intermolecular hopping integral in the series of polyacene crystals (naphthalene, anthracene, tetracene, pentacene) was evaluated computationally using a combined molecular dynamics and quantum chemistry approach. It was shown that these large fluctuations can manifest themselves in a temperature-dependent relatively broad tail of the density of states extending from the valence band into the gap. It was also shown that this tail accounts for a large fraction of all states in the valence band and therefore it may be essential for accurately describing the charge transport and optical properties.

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Authors and Affiliations

  1. Department of Chemistry and Centre of Scientific Computing, University of Warwick, CV4 7AL, Coventry, UK

    Jack P. Sleigh, David P. McMahon & Alessandro Troisi

Authors
  1. Jack P. Sleigh
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  2. David P. McMahon
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  3. Alessandro Troisi
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Correspondence to Alessandro Troisi.

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Sleigh, J.P., McMahon, D.P. & Troisi, A. Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals. Appl. Phys. A 95, 147–152 (2009). https://doi.org/10.1007/s00339-008-5002-4

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  • DOI: https://doi.org/10.1007/s00339-008-5002-4

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