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.
Description
Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells - acs.jpclett.7b02049
%0 Journal Article
%1 doi:10.1021/acs.jpclett.7b02049
%A Joseph, Saju
%A Ravva, Mahesh Kumar
%A Bredas, Jean-Luc
%D 2017
%J The Journal of Physical Chemistry Letters
%K calculation chargeTransferState chargetransfer organics
%N 20
%P 5171-5176
%R 10.1021/acs.jpclett.7b02049
%T Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells
%U http://dx.doi.org/10.1021/acs.jpclett.7b02049
%V 8
%X 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.
@article{doi:10.1021/acs.jpclett.7b02049,
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. },
added-at = {2017-10-20T18:14:03.000+0200},
author = {Joseph, Saju and Ravva, Mahesh Kumar and Bredas, Jean-Luc},
biburl = {https://www.bibsonomy.org/bibtex/245933985827ecfbb93a46a372d6c919b/cgoehler},
description = {Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells - acs.jpclett.7b02049},
doi = {10.1021/acs.jpclett.7b02049},
eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b02049},
interhash = {baf492788ce2ea883af7b97ae636c594},
intrahash = {45933985827ecfbb93a46a372d6c919b},
journal = {The Journal of Physical Chemistry Letters},
keywords = {calculation chargeTransferState chargetransfer organics},
note = {PMID: 28968105},
number = 20,
pages = {5171-5176},
timestamp = {2017-10-20T18:14:03.000+0200},
title = {Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells},
url = {http://dx.doi.org/10.1021/acs.jpclett.7b02049},
volume = 8,
year = 2017
}