Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells

Handle URI:
http://hdl.handle.net/10754/626026
Title:
Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells
Authors:
Joseph, Saju; Ravva, Mahesh Kumar ( 0000-0001-9619-0176 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
We characterize the dynamic nature of the lowest excited state in a pentacene/C60 complex on the femtosecond time scale, via a combination of ab initio molecular dynamics and time-dependent density functional theory. We analyze the correlations between the molecular vibrations of the complex and the oscillations in the electron-transfer character of its lowest excited state, which point to vibration-induced coherences between the (pentacene-based) local-excitation (LE) state and the complex charge-transfer (CT) state. We discuss the implications of our results on this model system for the exciton-dissociation process in organic solar cells.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Joseph S, Ravva MK, Bredas J-L (2017) Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells. The Journal of Physical Chemistry Letters 8: 5171–5176. Available: http://dx.doi.org/10.1021/acs.jpclett.7b02049.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
Issue Date:
2-Oct-2017
DOI:
10.1021/acs.jpclett.7b02049
Type:
Article
ISSN:
1948-7185
Sponsors:
We thank Dr. Greg Scholes, Dr. Sean Ryno, and Dr. Simil Thomas for insightful 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 (Award No. N00014-17-1-2208). We acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources.
Additional Links:
http://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b02049
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorJoseph, Sajuen
dc.contributor.authorRavva, Mahesh Kumaren
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-10-30T08:39:51Z-
dc.date.available2017-10-30T08:39:51Z-
dc.date.issued2017-10-02en
dc.identifier.citationJoseph S, Ravva MK, Bredas J-L (2017) Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells. The Journal of Physical Chemistry Letters 8: 5171–5176. Available: http://dx.doi.org/10.1021/acs.jpclett.7b02049.en
dc.identifier.issn1948-7185en
dc.identifier.doi10.1021/acs.jpclett.7b02049en
dc.identifier.urihttp://hdl.handle.net/10754/626026-
dc.description.abstractWe characterize the dynamic nature of the lowest excited state in a pentacene/C60 complex on the femtosecond time scale, via a combination of ab initio molecular dynamics and time-dependent density functional theory. We analyze the correlations between the molecular vibrations of the complex and the oscillations in the electron-transfer character of its lowest excited state, which point to vibration-induced coherences between the (pentacene-based) local-excitation (LE) state and the complex charge-transfer (CT) state. We discuss the implications of our results on this model system for the exciton-dissociation process in organic solar cells.en
dc.description.sponsorshipWe thank Dr. Greg Scholes, Dr. Sean Ryno, and Dr. Simil Thomas for insightful 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 (Award No. N00014-17-1-2208). We acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b02049en
dc.titleCharge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cellsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United Statesen
kaust.authorJoseph, Sajuen
kaust.authorRavva, Mahesh Kumaren
kaust.authorBredas, Jean-Lucen
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