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

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.

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.

Acknowledgements
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.

Publisher
American Chemical Society (ACS)

Journal
The Journal of Physical Chemistry Letters

DOI
10.1021/acs.jpclett.7b02049

PubMed ID
28968105

Additional Links
http://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b02049

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