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Mercredi 26 Novembre à 14h00,
Salle Rémy Lemaire, K223

Oratrice : Carina Faber
"Electrons, excitons et polarons dans les systèmes organiques : approches ab initio à N-corps de type GW et Bethe-Salpeter pour le photovoltaïque organique"

Abstract

You like it organic ? So do we. But this is not about food, but about solar cells. Nowadays, most of the commercial solar cells are made out of silicon. However, their production is costly and energy-demanding. A promising alternative are organic photovoltaic cells, where light is absorbed through polymers or organic molecules. Quantum mechanical calculations contribute to this field by finding new efficient material combinations and by allowing to understand fundamental processes in this special class of materials. In this context, the present thesis aimed at exploring the merits of the ab initio many-body perturbation theory GW and Bethe-Salpeter formalisms. We will show that key features, such as gaps, charge-transfer excitations and electron-phonon interactions are described with unprecedented accuracy. The techniques used are parameter-free and allow for the study of systems comprising up to a few hundred atoms. Calculations have been performed with our recently developed FIESTA code.

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