Paolo Umari

Associate Professor in Department of Physics and Astronomy University of Padova

Biography

Paolo Umari graduated in Physics at the University  of Trieste, Italy and obtained a PhD in Computational Physics at the Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland. Since 2011 he is working at the University of Padova, Italy where he is an associate professor. 

All sessions by Paolo Umari

Accounting for electron-phonon coupling in metal halide perovskites: effects on band-gap, effective masses, mobilities, exciton binding energies from a simple first-principles approach
03:30 PM

I will present an approach formally based on many-body perturbation theory which introduces the coupling with longitudinal phonons in the evaluation of the self-energy for the GW method and in that of the electron-hole effective interaction for the BSE one. Our scheme allows for calculations of properties such as band-gap and effective masses renormalisation, electron and hole mobilities and exciton binding energies. As the electron-phonon interaction is modelled directly from the Infrared response, these calculations are particularly inexpensive in terms of computer resources and can be seen as a post-processing of DFT or ordinary GW-BSE runs. First, I will discuss the calculation of excition-binding energies in MAPbI3 [1] showing how the inclusion of electron-phonon interactions lowers the binding energy from 30 meV to 15 meV, while cation rotations play only a marginal role resulting in oscillations of the exciton binding energy within a 2 meV range. Then, I will talk about the calculation of electron and hole relaxation times in MAPbI3 showing how our simple scheme is in agreement with previous full electron-phonon calculations. I will clarify the role of different vibrations in the make up of the mobilities showing the implications for other solar-cell perovskites.

[1] P. Umari, E. Mosconi, F. De Angelis, J. Phys. Chem. Lett. 9, 620 (2018).

Paolo Umari

Associate Professor in Department of Physics and Astronomy University of Padova

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