Electronic properties of mixed-stack organic charge-transfer crystals

Lingyun Zhu, Yuanping Yi, Alexandr Fonari, Nathan S. Corbin, Veaceslav Coropceanu*, Jean Luc Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

74 Scopus citations


The electronic structures of a series of donor-acceptor mixed-stack crystals have been investigated by means of density functional theory calculations. The results highlight that a number of the donor-acceptor crystals under consideration are characterized by wide valence and conduction bands, large hole and electron electronic couplings, and as a result very low hole and electron effective masses. The fact that the effective masses and electronic couplings for holes and electrons are nearly equal along the stacking directions implies that the hole and electron mobilities in these systems are also similar. In addition, in several of these crystals, charge transport has a two-dimensional character. The impact on the charge transport properties of the electronic couplings between donor and acceptor frontier orbitals and of the related energy gaps is also discussed.

Original languageEnglish (US)
Pages (from-to)14150-14156
Number of pages7
Issue number26
StatePublished - Jul 3 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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