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Ultrafast electronic and nuclear dynamics in photovoltaic materials

Giovedì 2 maggio 2019, ore 15.00, aula Seminari, terzo piano, edificio Fisica, Dipartimento FIM, Modena

Relatore: Carlo Andrea Rozzi

Abstract: I will report on recent studies of sub-ps dynamics of photoinduced charge separation in several prototypical photovoltaic materials. The simulations, performed by combining Time-dependent Density-Functional Theory and Ehrenfest molecular dynamics were validated against high time resolution pump-probe spectroscopy and ultrafast electron diffraction. I will discuss the role of the coherent coupling between electronic and nuclear degrees of freedom in triggering charge delocalization and charge transfer both for covalently bonded molecules[1], non-bonded bulk heterojunctions[2], polymer-copolymer aggregates and Methylammonium Lead Iodide perovskites[3]. I will further discuss the possible exploitation of our findings in order to design and synthesize novel molecular scaffolds[4] for photovoltaic applications.

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

Host: Massimo Rontani massimo.rontani@nano.cnr.it

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