Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

Tanguy Van Regemorter*, Maxime Guillaume, Gjergji Sini, John S. Sears, Victor Geskin, Jean Luc Brédas, David Beljonne, Jérôme Cornil

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


In the field of organic electronics, a central issue is to assess how the frontier electronic levels of two adjacent organic layers align with respect to one another at the interface. This alignment can be driven by the presence of a partial charge transfer and the formation of an interface dipole; it plays a key role for instance in determining the rates of exciton dissociation or exciton formation in organic solar cells or light-emitting diodes, respectively. Reliably modeling the processes taking place at these interfaces remains a challenge for the computational chemistry community. Here, we review our recent theoretical work on the influence of the choice of density functional theory (DFT) methodology on the description of the charge-transfer character in the ground state of TTF/ TCNQ model complexes and interfaces. Starting with the electronic properties of the isolated TTF and TCNQ molecules and then considering the charge transfer and resulting interface dipole in TTF/TCNQ donor-acceptor stacks and bilayers, we examine the impact of the choice of DFT functional in describing the interfacial electronic structure. Finally, we employ computations based on periodic boundary conditions to highlight the impact of depolarization effects on the interfacial dipole moment.

Original languageEnglish (US)
Article number1273
Pages (from-to)1-8
Number of pages8
Issue number10
StatePublished - Oct 2012
Externally publishedYes


  • DFT
  • Interface dipole
  • Interfaces
  • Organic electronics
  • Partial charge transfer

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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