Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations

Handle URI:
http://hdl.handle.net/10754/626635
Title:
Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations
Authors:
Chen, Xiankai ( 0000-0002-8580-7246 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
The large voltage losses usually encountered in organic solar cells significantly limit the power conversion efficiencies (PCEs) of these devices, with the result that the current highest PCE values in single-junction organic photovoltaic remain smaller than for other solar cell technologies, such as crystalline silicon or perovskite solar cells. In particular, the nonradiative recombinations to the electronic ground state from the lowest-energy charge-transfer (CT) states at the donor-acceptor interfaces in the active layer of organic devices, are responsible for a significant part of the voltage losses. Here, to better comprehend the nonradiative voltage loss mechanisms, a fully quantum-mechanical rate formula is employed within the framework of time-dependent perturbation theory, combined with density functional theory. The objective is to uncover the specific contributions of intramolecular vibrations to the CT-state nonradiative recombinations in several model systems, which include small-molecule and polymer donors as well as fullerene and nonfullerene acceptors.
KAUST Department:
Laboratory for Computational and Theoretical Chemistry of Advanced Materials; Physical Sciences and Engineering (PSE) Division
Citation:
Chen X-K, Brédas J-L (2017) Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations. Advanced Energy Materials: 1702227. Available: http://dx.doi.org/10.1002/aenm.201702227.
Publisher:
Wiley-Blackwell
Journal:
Advanced Energy Materials
Issue Date:
18-Dec-2017
DOI:
10.1002/aenm.201702227
Type:
Article
ISSN:
1614-6832
Sponsors:
The authors acknowledge the financial support from the King Abdullah University of Science and Technology and, at the Georgia Institute of Technology, from the Office of Naval Research (Award No. N00014-17-1-2208). The authors are grateful to the KAUST IT Research Computing Team and Supercomputing Laboratory for providing continuous assistance as well as computational and storage resources.
Additional Links:
http://onlinelibrary.wiley.com/doi/10.1002/aenm.201702227/full
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorChen, Xiankaien
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2018-01-01T12:19:04Z-
dc.date.available2018-01-01T12:19:04Z-
dc.date.issued2017-12-18en
dc.identifier.citationChen X-K, Brédas J-L (2017) Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations. Advanced Energy Materials: 1702227. Available: http://dx.doi.org/10.1002/aenm.201702227.en
dc.identifier.issn1614-6832en
dc.identifier.doi10.1002/aenm.201702227en
dc.identifier.urihttp://hdl.handle.net/10754/626635-
dc.description.abstractThe large voltage losses usually encountered in organic solar cells significantly limit the power conversion efficiencies (PCEs) of these devices, with the result that the current highest PCE values in single-junction organic photovoltaic remain smaller than for other solar cell technologies, such as crystalline silicon or perovskite solar cells. In particular, the nonradiative recombinations to the electronic ground state from the lowest-energy charge-transfer (CT) states at the donor-acceptor interfaces in the active layer of organic devices, are responsible for a significant part of the voltage losses. Here, to better comprehend the nonradiative voltage loss mechanisms, a fully quantum-mechanical rate formula is employed within the framework of time-dependent perturbation theory, combined with density functional theory. The objective is to uncover the specific contributions of intramolecular vibrations to the CT-state nonradiative recombinations in several model systems, which include small-molecule and polymer donors as well as fullerene and nonfullerene acceptors.en
dc.description.sponsorshipThe authors acknowledge the financial support from the King Abdullah University of Science and Technology and, at the Georgia Institute of Technology, from the Office of Naval Research (Award No. N00014-17-1-2208). The authors are grateful to the KAUST IT Research Computing Team and Supercomputing Laboratory for providing continuous assistance as well as computational and storage resources.en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/aenm.201702227/fullen
dc.subjectCharge-transfer statesen
dc.subjectIntramolecular vibrationsen
dc.subjectNonradiative voltage lossen
dc.subjectOrganic solar cellsen
dc.titleVoltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinationsen
dc.typeArticleen
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materialsen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalAdvanced Energy Materialsen
dc.contributor.institutionSchool of Chemistry and Biochemistry; Center for Organic Photonics and Electronics; Georgia Institute of Technology; Atlanta GA 30332-0400 USAen
kaust.authorChen, Xiankaien
kaust.authorBredas, Jean-Lucen
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