A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

Handle URI:
http://hdl.handle.net/10754/597386
Title:
A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells
Authors:
Risko, Chad; McGehee, Michael D.; Brédas, Jean-Luc
Abstract:
The recent and rapid enhancement in power conversion efficiencies of organic-based, bulk heterojunction solar cells has been a consequence of both improved materials design and better understanding of the underlying physical processes involved in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part, these quantum-chemical tools are applied to an oligomer-based study on a collection of donor-acceptor copolymers that have been used in the highest-efficiency solar cell devices reported to date. The quantum-chemical results are found to be in good agreement with the empirical data related to the electronic and optical properties. In particular, they provide insight into the natures of the electronic excitations responsible for the near-infrared/visible absorption profiles, as well as into the energetics of the low-lying singlet and triplet states. These results lead to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design. Importantly, the results also point to the need to continue the development of integrated, multi scale modeling approaches to provide a thorough understanding of the materials properties. © The Royal Society of Chemistry 2011.
Citation:
Risko C, McGehee MD, Brédas J-L (2011) A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells. Chem Sci 2: 1200–1218. Available: http://dx.doi.org/10.1039/c0sc00642d.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Chem. Sci.
KAUST Grant Number:
KUS-C1-015-21
Issue Date:
15-Mar-2011
DOI:
10.1039/c0sc00642d
Type:
Article
ISSN:
2041-6520; 2041-6539
Sponsors:
This publication was based on work supported by the Center for Advanced Molecular Photovoltaics, Award No KUS-C1-015-21, made by King Abdullah University of Science and Technology (KAUST). The authors would like to thank Dr Veaceslav Coropceanu and Dr John Sears for valuable discussion and insight.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorRisko, Chaden
dc.contributor.authorMcGehee, Michael D.en
dc.contributor.authorBrédas, Jean-Lucen
dc.date.accessioned2016-02-25T12:32:08Zen
dc.date.available2016-02-25T12:32:08Zen
dc.date.issued2011-03-15en
dc.identifier.citationRisko C, McGehee MD, Brédas J-L (2011) A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells. Chem Sci 2: 1200–1218. Available: http://dx.doi.org/10.1039/c0sc00642d.en
dc.identifier.issn2041-6520en
dc.identifier.issn2041-6539en
dc.identifier.doi10.1039/c0sc00642den
dc.identifier.urihttp://hdl.handle.net/10754/597386en
dc.description.abstractThe recent and rapid enhancement in power conversion efficiencies of organic-based, bulk heterojunction solar cells has been a consequence of both improved materials design and better understanding of the underlying physical processes involved in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part, these quantum-chemical tools are applied to an oligomer-based study on a collection of donor-acceptor copolymers that have been used in the highest-efficiency solar cell devices reported to date. The quantum-chemical results are found to be in good agreement with the empirical data related to the electronic and optical properties. In particular, they provide insight into the natures of the electronic excitations responsible for the near-infrared/visible absorption profiles, as well as into the energetics of the low-lying singlet and triplet states. These results lead to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design. Importantly, the results also point to the need to continue the development of integrated, multi scale modeling approaches to provide a thorough understanding of the materials properties. © The Royal Society of Chemistry 2011.en
dc.description.sponsorshipThis publication was based on work supported by the Center for Advanced Molecular Photovoltaics, Award No KUS-C1-015-21, made by King Abdullah University of Science and Technology (KAUST). The authors would like to thank Dr Veaceslav Coropceanu and Dr John Sears for valuable discussion and insight.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleA quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cellsen
dc.typeArticleen
dc.identifier.journalChem. Sci.en
dc.contributor.institutionGeorgia Institute of Technology, Atlanta, United Statesen
dc.contributor.institutionStanford University, Palo Alto, United Statesen
kaust.grant.numberKUS-C1-015-21en
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)en
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