Supplementary Materials

Coherent ultrafast charge transfer in an organic photovoltaic blend

Sarah Maria Falke, Carlo Andrea Rozzi, Daniele Brida, Margherita Maiuri, Michele Amato, Ephraim Sommer, Antonietta De Sio, Angel Rubio, Giulio Cerullo, Elisa Molinari, Christoph Lienau

Materials/Methods, Supplementary Text, Tables, Figures, and/or References

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  • Materials and Methods
  • Supplementary Text
  • Figs. S1 to S10
  • References

Images, Video, and Other Other Media

Movie S1
4T LUMO squared modulus. This clip depicts the temporal evolution of the squared modulus of the 4T Kohn-Sham LUMO. Its localization is initially entirely on the 4T moiety. The orbital becomes completely delocalized over donor and acceptor periodically. At times when the 4T LUMO energy crosses the C60 LUMO manifold the net current flow-ing from the donor to the acceptor is maximal. Each time the 4T LUMO energy reaches a minimum, in phase opposition with respect to the C60 LUMO energy, the corresponding orbital is maximally delocalized, and a fraction of the charge is accumulated on the C60. This situation is reversible until the point when the donor level stays systematically below the acceptor one, in which case the current flow is no longer possible.
Movie S2
Ehrenfest nuclear dynamics. This clip show the rearrangements in the configuration of the blend as predicted by the Ehrenfest path coupled electron-nuclei simulation. A tilt angle is progressively acquired by the polymer rings, while extended cage vibrations and deformations are visible on the acceptor.