Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
MetadataShow full item record
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.
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.
SponsorsWe 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.
PublisherAmerican Chemical Society (ACS)
- Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry.
- Authors: Yi Y, Coropceanu V, Brédas JL
- Issue date: 2009 Nov 4
- Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration.
- Authors: Fujita T, Alam MK, Hoshi T
- Issue date: 2018 Oct 11
- Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder.
- Authors: Zheng Z, Tummala NR, Fu YT, Coropceanu V, Brédas JL
- Issue date: 2017 May 31
- Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets.
- Authors: Zimmerman PM, Bell F, Casanova D, Head-Gordon M
- Issue date: 2011 Dec 14
- Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations.
- Authors: Wu G, Li Z, Zhang X, Lu G
- Issue date: 2014 Aug 7