Séminaire Didier Mayou - 17 Janvier 2019 - Quantum modelisation of charge transfer in photovoltaic devices.

Invitation : Fabienne MICHELINI (Eq. NQS, Dep. EMONA)

Diffusion : IM2NP, CiNaM, Irphe, LP3, Madirel (via P. Boulet), PIIM (via T. Angot), CPT (T. Martin), Fédération de Chimie (via S. Viel)

SEMINAIRE Jeudi 17 Janvier 2019 à 11h

Salle des séminaires de l'Im2np, campus de Saint-Jérôme, aile 1, niveau 6 service 161

Didier Mayou

Institut Néel, CNRS and UGA,Grenoble

Quantum modelisation of charge transfer in photovoltaic devices

 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 in devices that allow, for example, energy conversion as in solar cells. For charge transport in bulk materials a standard approach rests on semi-classical concepts. This approach can be very efficient to describe electronic transport in some materials like Silicon. Yet it is not applicable to many materials like halide perovskite that attract currently much attention for their photovoltaic and opto-electronic properties. In fact for many materials of great interest and for many devices at a nanoscale fully quantum approaches are needed to treat transfer and excitations of charge carriers.

In this presentation I illustrate recent approaches developed at Institut Néel. For bulk transport properties in halide perovskite MAPbI3 and in organic semi-conductors like Rubrene these fully quantum modelisation allow to show the role of disorder on localization and mobility [1,2]. I show also how a two level quantum model coupled to leads allows to discuss fundamental properties of excitation and separation of charges in organic or dye sensitized solar cell. [3]. I discuss in particular the role of electron‐hole and  electron-phonon interaction [3,4].

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

[2] A.Lacroix et al. To be submitted

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

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