CNR NANO - Istituto Nanoscienze Consiglio Nazionale delle Ricerche

- 17.04.2019 - NANO COLLOQUIA 2019
Date and Time: Thursady May 2, 2019 - 15.00
Venue: S3 Seminar Room, Third Floor, Physics Building, FIM Department

Speaker: Carlo Andrea Rozzi

Title: Ultrafast electronic and nuclear dynamics in photovoltaic materials

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.

References:
[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)