Electronic processes at organic-organic interfaces: Insight from modeling and implications for opto-electronic devices

David Beljonne*, Jérôme Cornil, Luca Muccioli, Claudio Zannoni, Jean Luc Brédas, Frédéric Castet

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

184 Scopus citations


We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between π-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic: organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes.

Original languageEnglish (US)
Pages (from-to)591-609
Number of pages19
JournalChemistry of Materials
Issue number3
StatePublished - Feb 8 2011
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-015-21
Acknowledgements: The Atlanta-Bologna-Bordeaux-Mons collaboration is supported by the European project MINO-TOR (FP7-NMP-228424). The work in Mons was supported by the European project ONE-P (NMP3-LA-2008-212311), the Interuniversity Attraction Pole program of the Belgian Federal Science Policy Office (PAI 6/27), Programme d'Excellence de la Region Wallonne (OPTI2MAT project), and FNRS-FRFC. The work in Bologna was supported by the Emilia-Romagna regional project PROMINER and by the European project ONE-P (NMP3-LA-2008-212311). The work at Georgia Tech was primarily supported by the MRSEC program of the National Science Foundation under Award DMR-0819885 as well as by the Office of Naval Research and the Center for Advanced Molecular Photovoltaics, Award KUS-C1-015-21, made by King Abdullah University of Science and Technology (KAUST). D.B. and J.C. are FNRS Research Fellows.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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