%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 }