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.