A realistic description of the charge carrier wave function in microcrystalline polymer semiconductors

David Cheung, David P. McMahon, Alessandro Troisi

Research output: Contribution to journalArticle

63 Citations (Scopus)


The electronic structure of the charge carrier in one of the most commonly used semiconducting polymers (poly(3-hexylthiophene (P3HT)) is described using a combination of classical and quantum chemical methods. It is shown that the carriers are localized in correspondence with long-lived traps which are present also in the crystalline phase of the polymer. The existence of activated transport for very ordered polymer phases (regardless of the strength of the polaron formation energy) is explained, and the trapped states, postulated by many phenomenological models, are described for the first time with chemical detail. It is shown that computational chemistry methods can be used to fill the gap between phenomenological descriptions of charge transport in polymers and microscopic descriptions of the individual quantum dynamic processes.
Original languageEnglish
Pages (from-to)11179-11186
Number of pages8
JournalJournal of the American Chemical Society
Issue number31
Publication statusPublished - 21 Jul 2009



  • charge carrier
  • semiconducting polymers
  • crystalline polymer

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