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

doi:10.1021/cm1023426

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 journal › Article › peer-review

186 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.

Original language	English (US)
Pages (from-to)	591-609
Number of pages	19
Journal	Chemistry of Materials
Volume	23
Issue number	3
DOIs	https://doi.org/10.1021/cm1023426
State	Published - Feb 8 2011
Externally published	Yes

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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10.1021/cm1023426

Cite this

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

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.",

author = "David Beljonne and J{\'e}r{\^o}me Cornil and Luca Muccioli and Claudio Zannoni and Br{\'e}das, {Jean Luc} and Fr{\'e}d{\'e}ric Castet",

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.",

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

Abstract

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