Università Cattolica del Sacro Cuore

Ultrafast electronic and nuclear dynamics in photovoltaic materials

 22 gennaio 2021 Ultrafast electronic and nuclear dynamics in photovoltaic materials-Rozzi.png

 ore 11.00


Carlo Andrea Rozzi
Researcher - CNR - Istituto Nanoscienze, Modena, Italia

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, non-bonded bulk heterojunctions, polymer-copolymer aggregates and Methylammonium Lead Iodide perovskites. I will further discuss the possible exploitation of our findings in order to design and synthesize novel molecular scaffolds for photovoltaic applications.

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