Hopping transport in conductive heterocyclic oligomers: Reorganization energies and substituent effects

Geoffrey R. Hutchison, Mark A. Ratner*, Tobin J. Marks

*Corresponding author for this work

Research output: Contribution to journalArticle

524 Scopus citations

Abstract

Molecular scale charge motion in disordered organic materials at ambient temperature occurs via a hopping-type mechanism with rates dictated both by the charge transfer integral and by the reorganization energy due to geometric relaxation. This contribution presents a systematic theoretical analysis of cation internal reorganization energies for a broad family of organic oligoheterocycles-variation of reorganization energy with oligomer chain length, heteroatom identity, and a range of heterocycle substituents provides key information on important structural properties governing internal reorganization energies. At room temperature, the range in reorganization energies induced by substituent variations corresponds to a >102-fold variation in intrinsic hole transfer rate, suggesting that changes in reorganization energy dominate variations in charge-transfer rates for many semiconducting/conducting oligomers.

Original languageEnglish (US)
Pages (from-to)2339-2350
Number of pages12
JournalJournal of the American Chemical Society
Volume127
Issue number7
DOIs
StatePublished - Feb 23 2005

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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