Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation

Y. C. Cheng*, R. J. Silbey, D. A. Da Silva Filho, J. P. Calbert, J. Cornil, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

344 Scopus citations

Abstract

Three-dimensional band structure and bandlike mobility in oligoacene single crystals were discussed. The transfer integrals for all nonzero interactions in naphthalene, anthracene, tetracene, and pentacene were calculated. Thermal-averaged velocity-velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were determined at temperatures ranging from 2 to 500 K. It was found that the bandwidths for these oligocenes were in the range of 0.1-0.5 eV.

Original languageEnglish (US)
Pages (from-to)3764-3774
Number of pages11
JournalJournal of Chemical Physics
Volume118
Issue number8
DOIs
StatePublished - Feb 22 2003

ASJC Scopus subject areas

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

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