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Quantum modeling of charge separation and transport in organic and hybrid photovoltaic systems - Didier Mayou

LPS – amphi Moyen

The dynamics of charges at atomic and mesoscopic length scales plays a central role in many functional materials that are used for their electronic transport properties or for example, to convert light into electrical energy as in solar cells. For many materials of great interest like halide perovskites or organic semi-conductors fully quantum models are needed to treat transport and separation of charge carriers at the atomic and mesoscopic length scales. In this presentation I illustrate such approaches through recent applications.

For bulk transport properties in halide perovskite (MAPbI3) and organic semi-conductors (Rubrene) fully quantum modelisation of electron transport allows to show the impact of disorder on electronic localization and mobility [1,2].
For nanostructured photovoltaic systems [3,4,5] a two level quantum model coupled to leads allows to discuss fundamental properties of the charge separation process. I discuss in particular the impact on the quantum efficiency of electron-hole and electron- phonon interaction.

[1] S.Fratini et al. Nature Materials Vol 16, p 998 (2017)

[2] A. Missaoui et al. Entropy Vol 21, 233 (2019)

[3] T.Nemati Aram et al . Journal of Chemical Physics Vol 145, p 12411 (2016)

[4] K.D. Richler et al. J.Phys : Condens.Matter Vol 30 , 465902 (2018)

[5] K.D. Richler and D. Mayou ArXiv 1902.04033v1


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