Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals

Lingyun Zhu, Yuanping Yi, Yuan Li, Eung Gun Kim, Veaceslav Coropceanu*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

228 Scopus citations


Figure Persented: We have used density functional theory calculations and mixed quantum/classical dynamics simulations to study the electronic structure and charge-transport properties of three representative mixed-stack charge-transfer crystals, DBTTF-TCNQ, DMQtT-F 4TCNQ, and STB-F 4TCNQ. The compounds are characterized by very small effective masses and modest electron-phonon couplings for both holes and electrons. The hole and electron transport characteristics are found to be very similar along the stacking directions; for example, in the DMQtT-F 4TCNQ crystal, the hole and electron effective masses are as small as 0.20 and 0.26 m 0, respectively. This similarity arises from the fact that the electronic couplings of both hole and electron are controlled by the same superexchange mechanism. Remarkable ambipolar charge-transport properties are predicted for all three crystals. Our calculations thus provide strong indications that mixed-stack donor-acceptor materials represent a class of systems with high potential in organic electronics.

Original languageEnglish (US)
Pages (from-to)2340-2347
Number of pages8
JournalJournal of the American Chemical Society
Issue number4
StatePublished - Feb 1 2012

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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