Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells

Handle URI:
http://hdl.handle.net/10754/621611
Title:
Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells
Authors:
Wang, Tonghui ( 0000-0002-5027-1541 ) ; Ravva, Mahesh Kumar ( 0000-0001-9619-0176 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Polymer-fullerene packing in mixed regions of a bulk heterojunction solar cell is expected to play a major role in exciton-dissociation, charge-separation, and charge-recombination processes. Here, molecular dynamics simulations are combined with density functional theory calculations to examine the impact of nature and location of polymer side-chains on the polymer-fullerene packing in mixed regions. The focus is on poly-benzo[1,2-b:4,5-b′]dithiophene-thieno[3,4-c]pyrrole-4,6-dione (PBDTTPD) as electron-donating material and [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) as electron-accepting material. Three polymer side-chain patterns are considered: i) linear side-chains on both benzodithiophene (BDT) and thienopyrroledione (TPD) moieties; ii) two linear side-chains on BDT and a branched side-chain on TPD; and iii) two branched side-chains on BDT and a linear side-chain on TPD. Increasing the number of branched side-chains is found to decrease the polymer packing density and thereby to enhance PBDTTPD–PC61 BM mixing. The nature and location of side-chains are found to play a determining role in the probability of finding PC61BM molecules close to either BDT or TPD. The electronic couplings relevant for the exciton-dissociation and charge-recombination processes are also evaluated. Overall, the findings are consistent with the experimental evolution of the PBDTTPD–PC61BM solar-cell performance as a function of side-chain patterns. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
KAUST Department:
KAUST Solar Center (KSC); Physical Sciences and Engineering (PSE) Division; Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Citation:
Wang T, Ravva MK, Brédas J-L (2016) Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells. Advanced Functional Materials 26: 5913–5921. Available: http://dx.doi.org/10.1002/adfm.201601134.
Publisher:
Wiley-Blackwell
Journal:
Advanced Functional Materials
Issue Date:
20-Jun-2016
DOI:
10.1002/adfm.201601134
Type:
Article
ISSN:
1616-301X
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Solar Center (KSC)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Tonghuien
dc.contributor.authorRavva, Mahesh Kumaren
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2016-11-03T08:33:19Z-
dc.date.available2016-11-03T08:33:19Z-
dc.date.issued2016-06-20en
dc.identifier.citationWang T, Ravva MK, Brédas J-L (2016) Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells. Advanced Functional Materials 26: 5913–5921. Available: http://dx.doi.org/10.1002/adfm.201601134.en
dc.identifier.issn1616-301Xen
dc.identifier.doi10.1002/adfm.201601134en
dc.identifier.urihttp://hdl.handle.net/10754/621611-
dc.description.abstractPolymer-fullerene packing in mixed regions of a bulk heterojunction solar cell is expected to play a major role in exciton-dissociation, charge-separation, and charge-recombination processes. Here, molecular dynamics simulations are combined with density functional theory calculations to examine the impact of nature and location of polymer side-chains on the polymer-fullerene packing in mixed regions. The focus is on poly-benzo[1,2-b:4,5-b′]dithiophene-thieno[3,4-c]pyrrole-4,6-dione (PBDTTPD) as electron-donating material and [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) as electron-accepting material. Three polymer side-chain patterns are considered: i) linear side-chains on both benzodithiophene (BDT) and thienopyrroledione (TPD) moieties; ii) two linear side-chains on BDT and a branched side-chain on TPD; and iii) two branched side-chains on BDT and a linear side-chain on TPD. Increasing the number of branched side-chains is found to decrease the polymer packing density and thereby to enhance PBDTTPD–PC61 BM mixing. The nature and location of side-chains are found to play a determining role in the probability of finding PC61BM molecules close to either BDT or TPD. The electronic couplings relevant for the exciton-dissociation and charge-recombination processes are also evaluated. Overall, the findings are consistent with the experimental evolution of the PBDTTPD–PC61BM solar-cell performance as a function of side-chain patterns. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheimen
dc.publisherWiley-Blackwellen
dc.subjectBulk heterojunction solar cellsen
dc.titleImpact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cellsen
dc.typeArticleen
dc.contributor.departmentKAUST Solar Center (KSC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materialsen
dc.identifier.journalAdvanced Functional Materialsen
kaust.authorWang, Tonghuien
kaust.authorRavva, Mahesh Kumaren
kaust.authorBredas, Jean-Lucen
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