Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells

Handle URI:
http://hdl.handle.net/10754/622316
Title:
Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells
Authors:
Ravva, Mahesh Kumar ( 0000-0001-9619-0176 ) ; Wang, Tonghui ( 0000-0002-5027-1541 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Blends of π-conjugated polymers and fullerene derivatives are ubiquitous as the active layers of organic solar cells. However, a detailed understanding of the weak noncovalent interactions at the molecular level between the polymer chains and fullerenes is still lacking and could help in the design of more efficient photoactive layers. Here, using a combination of long-range corrected density functional theory calculations and molecular dynamic simulations, we report a thorough characterization of the nature of binding between fullerenes (C60 and PC61BM) and poly(benzo[1,2-b:4,5-b′]dithiophene–thieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) chains. We illustrate the variations in binding strength when the fullerenes dock on the electron-rich vs electron-poor units of the polymer as well as the importance of the role played by the polymer and fullerene side chains and the orientations of the PC61BM molecules with respect to the polymer backbones.
KAUST Department:
Laboratory for Computational and Theoretical Chemistry of Advanced Materials; Physical Sciences and Engineering (PSE) Division
Citation:
Ravva MK, Wang T, Brédas J-L (2016) Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells. Chemistry of Materials 28: 8181–8189. Available: http://dx.doi.org/10.1021/acs.chemmater.6b02930.
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
Issue Date:
24-Oct-2016
DOI:
10.1021/acs.chemmater.6b02930
Type:
Article
ISSN:
0897-4756; 1520-5002
Sponsors:
The authors are grateful to Professors Mike McGehee, Pierre Beaujuge, Aram Amassian, and Chad Risko for many stimulating discussions. This work has been supported by King Abdullah University of Science and Technology (KAUST), the KAUST Competitive Research Grant program, and the Office of Naval Research Global (Award N62909-15-1-2003). We acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing outstanding assistance and computational and storage resources.
Additional Links:
http://pubs.acs.org/doi/full/10.1021/acs.chemmater.6b02930
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorRavva, Mahesh Kumaren
dc.contributor.authorWang, Tonghuien
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-01-02T09:08:25Z-
dc.date.available2017-01-02T09:08:25Z-
dc.date.issued2016-10-24en
dc.identifier.citationRavva MK, Wang T, Brédas J-L (2016) Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells. Chemistry of Materials 28: 8181–8189. Available: http://dx.doi.org/10.1021/acs.chemmater.6b02930.en
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/acs.chemmater.6b02930en
dc.identifier.urihttp://hdl.handle.net/10754/622316-
dc.description.abstractBlends of π-conjugated polymers and fullerene derivatives are ubiquitous as the active layers of organic solar cells. However, a detailed understanding of the weak noncovalent interactions at the molecular level between the polymer chains and fullerenes is still lacking and could help in the design of more efficient photoactive layers. Here, using a combination of long-range corrected density functional theory calculations and molecular dynamic simulations, we report a thorough characterization of the nature of binding between fullerenes (C60 and PC61BM) and poly(benzo[1,2-b:4,5-b′]dithiophene–thieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) chains. We illustrate the variations in binding strength when the fullerenes dock on the electron-rich vs electron-poor units of the polymer as well as the importance of the role played by the polymer and fullerene side chains and the orientations of the PC61BM molecules with respect to the polymer backbones.en
dc.description.sponsorshipThe authors are grateful to Professors Mike McGehee, Pierre Beaujuge, Aram Amassian, and Chad Risko for many stimulating discussions. This work has been supported by King Abdullah University of Science and Technology (KAUST), the KAUST Competitive Research Grant program, and the Office of Naval Research Global (Award N62909-15-1-2003). We acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing outstanding assistance and computational and storage resources.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acs.chemmater.6b02930en
dc.titleNature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cellsen
dc.typeArticleen
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materialsen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemistry of Materialsen
kaust.authorRavva, Mahesh Kumaren
kaust.authorWang, Tonghuien
kaust.authorBredas, Jean-Lucen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.