Berlin 2018 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 55: Focus: Emergent phenomena in driven quantum many-body systems (joint session DY/TT)

DY 55.1: Invited Talk

Thursday, March 15, 2018, 09:30–10:00, EB 107

Nuclear and electronic dynamics in ultrafast photoinduced charge separation — •Carlo Andrea Rozzi — CNR-NANO, Modena, Italy

The sub-ps dynamics of photoinduced charge separation is studied in several prototypical photovoltaic materials by combining TDDFT and molecular dynamics simulations. The results are validated against high time resolution pump-probe spectroscopy, and ultrafast electron diffraction. The role of coherent coupling between electronic and nuclear degrees of freedom is shown to be of key importance in triggering charge delocalization and transfer both in covalently bonded molecules[1] and non-bonded bulk heterojunctions[2]. The possible exploitation of our findings in order to design and synthesize novel molecular scaffolds[3] for photovoltaic applications is discussed. Further work in progress on ultrafast photoexcitation of polymer-copolymer aggregates and perovskites is presented.

[1] C. A. Rozzi et al., Nat. Comm 4, 1602 (2013) [2] S. Falke et al., Science 344, 1001 (2014) [3] S. Pittalis et al., Adv. Func. Mat. 25, 2047 (2015) [4] G. M. Vanacore et al., arXiv:1801.03731