Berlin 2015 – scientific programme

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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale

SYME 5: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale IV

SYME 5.1: Invited Talk

Wednesday, March 18, 2015, 15:00–15:30, MA 004

Ultrafast coherent dynamics in photovoltaics — •Carlo Andrea Rozzi¹, Sarah Maria Falke², Daniele Brida^3,4, Margherita Maiuri⁴, Michele Amato⁵, Ephraim Sommer², Antonietta De Sio², Angel Rubio^6,7, Giulio Cerullo⁴, Elisa Molinari^1,8, and Christoph Lienau² — ¹CNR-NANO, Modena, Italy — ²Carl von Ossietzky Universität, Oldenburg, Germany — ³University of Konstanz, Germany — ⁴CNR-IFN, Politecnico di Milano, Italy — ⁵Universitè Paris-Sud, Orsay, France — ⁶Universidad del País Vasco San Sebastián, Spain — ⁷Fritz-Haber-Institut, Berlin, Germany — ⁸Università di Modena e Reggio Emilia, Modena, Italy

The photoinduced charge-separation events occurring in photovoltaic systems have traditionally been interpreted in terms of the incoherent kinetics of optical excitations and of charge hopping, but recently signatures of quantum coherence were observed in energy transfer in photosynthetic bacteria and algae. We have studied charge separation in reference systems for artificial photosynthesis and photovoltaics by combining TDDFT simulations of the quantum dynamics and high time resolution femtosecond spectroscopy. We provide evidence that the coherent coupling between electronic and nuclear degrees of freedom is of key importance in triggering charge delocalization and transfer both in covalently bonded molecules and in bulk heterojunctions[1]. We have exploited the results of our research to design, syntesize and characterize a novel molecular scaffold for photovoltaic applications.[2] [1] Falke S., et al., Science, 344, 1001 (2014) [2] Pittalis S., et al., Adv. Func. Mat. (2014)