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Regensburg 2025 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 45: Perovskite and Photovoltaics II (joint session HL/KFM)

HL 45.6: Vortrag

Donnerstag, 20. März 2025, 10:45–11:00, H13

Analysis of real-space transport channels in halide perovskites — •Frederik Vonhoff1, Maximilian J. Schilcher1, David R. Reichman2, and David A. Egger11Physics Department, TUM School of Natural Sciences, Technical University of Munich, James-Franck-Straße 1, 85748 Garching, Germany — 2Department of Chemistry, Columbia University, New York, NY 10027, USA

The charge carrier transport is a crucial factor for the performance of halide perovskites as solar energy conversion material. However, standard semiconductor transport theories fail to model the transport properties of halide perovskites because of their unusual transport behavior triggered by the anharmonic nuclear dynamics and its dynamic disorder [1]. For an accurate prediction of electron and hole mobilities of MAPbI3 and MAPbBr3, we capture the anharmonicity with molecular dynamics trajectories as a backbone for a time-dependent real-space hopping model [2,3] parametrized with hybrid density functional theory. With our transport model, we trace back the transport behavior of MAPbI3 and MAPbBr3 to their band structures via the projected density of states and the dynamics in the orbital occupation configurations. The real-space nature of our model allows us to determine the microscopic transport mechanisms which are driven by three transport channels.

[1] M. J. Schilcher et al, ACS Energy Lett. 6, 2162 (2021)

[2] M. Z. Mayers et al, Nano Lett. 18, 8041 (2018)

[3] M. J. Schilcher et al, Phys. Rev. Mater. 7, L081601 (2023)

Keywords: halide perovskites; mobility; dynamic disorder; anharmonicity; hybrid density functional theory

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