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

Research output: Contribution to journalArticlepeer-review

165 Scopus citations

Abstract

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. © 2010 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)591-609
Number of pages19
JournalChemistry of Materials
Volume23
Issue number3
DOIs
StatePublished - Feb 8 2011
Externally publishedYes

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