Publication date: 16th July 2025
Understanding charge carrier transport in halide perovskites is crucial for optimizing their performance in solar energy conversion applications. However, modeling transport in this material class is challenging due to strong anharmonic nuclear dynamics and dynamic disorder [1]. To address these effects, we construct a time-dependent, real-space hopping model using molecular dynamics trajectories, parametrized with hybrid density functional theory, which enables accurate predictions of electron and hole mobilities in MAPbI₃ and MAPbBr₃ [2, 3]. By tracking the dynamics of orbital occupation configurations, we directly link the time-resolved electronic structure to the transport behavior in the two halide perovskites. Our analysis uncovers three transport channels, each corresponding to a bond parameter in the real-space model, which together constitute the primary microscopic mechanisms governing charge mobility in these materials. In particular, the transport channel associated with the ppπ bond represents a critical bottleneck for charge carrier transport, which is modulated by the halide spin-orbit coupling, pointing to the difference between electron and hole transport in halide perovskites [4].
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