Ultrafast electronic and nuclear dynamics in photovoltaic materials
ore 11.00
Webinar
Speaker
Carlo Andrea Rozzi
Researcher - CNR - Istituto Nanoscienze, Modena, Italia
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, 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.