Regensburg 2025 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 16: Perovskite and Photovoltaics II (joint session HL/KFM)
KFM 16.6: Talk
Thursday, March 20, 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. Egger1 — 1Physics 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