Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review

Handle URI:
http://hdl.handle.net/10754/622890
Title:
Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review
Authors:
Do, Khanh; Ravva, Mahesh Kumar ( 0000-0001-9619-0176 ) ; Wang, Tonghui ( 0000-0002-5027-1541 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
We outline a step-by-step protocol that incorporates a number of theoretical and computational methodologies to evaluate the structural and electronic properties of pi-conjugated semiconducting materials in the condensed phase. Our focus is on methodologies appropriate for the characterization, at the molecular level, of the morphology in blend systems consisting of an electron donor and electron acceptor, of importance for understanding the performance properties of bulk-heterojunction organic solar cells. The protocol is formulated as an introductory manual for investigators who aim to study the bulk-heterojunction morphology in molecular details, thereby facilitating the development of structure morphology property relationships when used in tandem with experimental results.
KAUST Department:
Laboratory for Computational and Theoretical Chemistry of Advanced Materials; Physical Sciences and Engineering (PSE) Division
Citation:
Do K, Ravva MK, Wang T, Brédas J-L (2017) Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review. Chemistry of Materials 29: 346–354. Available: http://dx.doi.org/10.1021/acs.chemmater.6b03111.
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
Issue Date:
8-Sep-2016
DOI:
10.1021/acs.chemmater.6b03111
Type:
Article
ISSN:
0897-4756; 1520-5002
Sponsors:
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). The authors acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources and thank Dr. Sean M. Ryno for stimulating discussions.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b03111
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorDo, Khanhen
dc.contributor.authorRavva, Mahesh Kumaren
dc.contributor.authorWang, Tonghuien
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-02-15T08:32:14Z-
dc.date.available2017-02-15T08:32:14Z-
dc.date.issued2016-09-08en
dc.identifier.citationDo K, Ravva MK, Wang T, Brédas J-L (2017) Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review. Chemistry of Materials 29: 346–354. Available: http://dx.doi.org/10.1021/acs.chemmater.6b03111.en
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/acs.chemmater.6b03111en
dc.identifier.urihttp://hdl.handle.net/10754/622890-
dc.description.abstractWe outline a step-by-step protocol that incorporates a number of theoretical and computational methodologies to evaluate the structural and electronic properties of pi-conjugated semiconducting materials in the condensed phase. Our focus is on methodologies appropriate for the characterization, at the molecular level, of the morphology in blend systems consisting of an electron donor and electron acceptor, of importance for understanding the performance properties of bulk-heterojunction organic solar cells. The protocol is formulated as an introductory manual for investigators who aim to study the bulk-heterojunction morphology in molecular details, thereby facilitating the development of structure morphology property relationships when used in tandem with experimental results.en
dc.description.sponsorshipThis 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). The authors acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources and thank Dr. Sean M. Ryno for stimulating discussions.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b03111en
dc.titleComputational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Reviewen
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.authorDo, Khanhen
kaust.authorRavva, Mahesh Kumaren
kaust.authorWang, Tonghuien
kaust.authorBredas, Jean-Lucen
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