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Modelling of electronic and transport properties of hybrid perovskites

D420 room – reservation Antoine Lacroix
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Halide perovskites are very promising materials in various domains, ranging from photovoltaic to X-ray detection. In this context, we aim to modelise their electronic structure and transport properties, and have made a study of the perovskite MAPbI3 (MAPI). We developed a model describing thermodynamical disorder in MAPI et we approach the problem of electronic structure and transport from a purely quantum point of view. We determined the impact of disorder on the electronic structure and the semi-conductor bandgap. We also observe that the optical longitudinal phonons limit the mobilities to values around 100cm2/(V.s). Furthermore, the quantum localisation effects are strong , even in cases with only thermal disorder. In some cases with additional disorder, where the mobility is below 30cm2/(V.s), the charge carriers are almost totally localized, but this localisation is broken by the lattice’s dynamic. This regime is different from the usual regimes of band diffusion or diffusion via thermally activated hopping.

Thesis Director: Didier MAYOU
Thesis co-director: Jean-Pierre JULIEN