Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices †

Handle URI:
http://hdl.handle.net/10754/598148
Title:
Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices †
Authors:
Beljonne, David; Cornil, Jérôme; Muccioli, Luca; Zannoni, Claudio; Brédas, Jean-Luc; Castet, Frédéric
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.
Citation:
Beljonne D, Cornil J, Muccioli L, Zannoni C, Brédas J-L, et al. (2011) Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices † . Chem Mater 23: 591–609. Available: http://dx.doi.org/10.1021/cm1023426.
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
KAUST Grant Number:
KUS-C1-015-21
Issue Date:
8-Feb-2011
DOI:
10.1021/cm1023426
Type:
Article
ISSN:
0897-4756; 1520-5002
Sponsors:
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.
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Full metadata record

DC FieldValue Language
dc.contributor.authorBeljonne, Daviden
dc.contributor.authorCornil, Jérômeen
dc.contributor.authorMuccioli, Lucaen
dc.contributor.authorZannoni, Claudioen
dc.contributor.authorBrédas, Jean-Lucen
dc.contributor.authorCastet, Frédéricen
dc.date.accessioned2016-02-25T13:13:36Zen
dc.date.available2016-02-25T13:13:36Zen
dc.date.issued2011-02-08en
dc.identifier.citationBeljonne D, Cornil J, Muccioli L, Zannoni C, Brédas J-L, et al. (2011) Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices † . Chem Mater 23: 591–609. Available: http://dx.doi.org/10.1021/cm1023426.en
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/cm1023426en
dc.identifier.urihttp://hdl.handle.net/10754/598148en
dc.description.abstractWe 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.en
dc.description.sponsorshipThe 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleElectronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices †en
dc.typeArticleen
dc.identifier.journalChemistry of Materialsen
dc.contributor.institutionUniversité de Mons, Mons, Belgiumen
dc.contributor.institutionGeorgia Institute of Technology, Atlanta, United Statesen
dc.contributor.institutionAlma Mater Studiorum Universita di Bologna, Bologna, Italyen
dc.contributor.institutionUniversite de Bordeaux, Bordeaux, Franceen
kaust.grant.numberKUS-C1-015-21en
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)en
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