Electronic structure and charge-transport properties of polythiophene chains containing thienothiophene units: A joint experimental and theoretical study

Begoña Milián Medina*, Antoine Van Vooren, Patrick Brocorens, Johannes Gierschner, Maxim Shkunov, Martin Heeney, Iain Mcculloch, Roberto Lazzaroni, Jérôme Cornil

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

A theoretical investigation of the electronic structure and optical and charge-transport properties of polythiophene chains incorporating thienothiophene units is reported. Such polymers exhibit a better stability and, in some cases, a larger hole mobility than poly-3-hexylthiophene (P3HT). Quantum-chemical calculations have been performed on oligomers of increasing chain length to establish the changes in the electronic and optical properties when going from P3HT chains to the new derivatives. We have also estimated important molecular parameters governing charge transport in organic semiconductors (i.e., internal reorganization energies and transfer integrals) to determine whether the molecular structural changes along the polymer backbones are likely to be responsible for the increase in the hole mobility.

Original languageEnglish (US)
Pages (from-to)4949-4956
Number of pages8
JournalChemistry of Materials
Volume19
Issue number20
DOIs
StatePublished - Oct 2 2007

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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