Characterization of the molecular parameters determining charge transport in anthradithiophene

O. Kwon*, V. Coropceanu, N. E. Gruhn, J. C. Durivage, J. G. Laquindanum, H. E. Katz, J. Cornil, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

136 Scopus citations

Abstract

The reorganization energies of positive and negative charge carrier in anthradithiophene (ADT) were calculated. An analysis of vibrational structure of the lowest ionization band in the gas phase photoelectron spectrum and density functional calculations were used to determine the hole reorganizational energy of ADT. Various clusters and dimers of ADT molecules were analyzed to study the effect of molecular packing on the electron and hole intermolecular transfer integrals. Results show that the intrinsic electronic structure, the intermolecular interactions and the relevant intramolecular vibrational modes in ADT are similar to those in pentacene.

Original languageEnglish (US)
Pages (from-to)8186-8194
Number of pages9
JournalJournal of Chemical Physics
Volume120
Issue number17
DOIs
StatePublished - May 1 2004
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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