Charge-transport parameters of acenedithiophene crystals: Realization of one-, two-, or three-dimensional transport channels through alkyl and phenyl derivatizations

Yuanping Yi, Lingyun Zhu, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

The charge-transport parameters in a series of naphthodithiophene (NDT) and anthradithiophene (ADT) derivatives are investigated by means of density functional theory and molecular dynamics calculations. In the case of unsubstituted and alkylated NDT and ADT crystals, the results point to small effective masses for the charge carriers along either essentially one dimension (π-stacks) or two dimensions (within the molecular layers), i.e., where large electronic couplings or band widths are present. Interestingly, diphenyl substitutions can lead to small effective masses for both holes and electrons along the three dimensions. This implies that one-, two-, or three-dimensional charge-transport mechanisms can be realized in the alkyl and phenyl NDT and ADT crystals. In particular, the smallest effective mass (and, as a result, the largest expected charge-carrier mobility) is obtained in the diphenyl NDT and ADT crystals along the direction perpendicular to the herringbone molecular layers. Our calculations also point to large nonlocal vibrational couplings along the π-stacks in the unsubstituted and dimethylated ADT crystals.

Original languageEnglish (US)
Pages (from-to)5215-5224
Number of pages10
JournalJournal of Physical Chemistry C
Volume116
Issue number8
DOIs
StatePublished - Mar 1 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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