Carrier-Lattice Coupling Drives Oxidative Degradation in Mixed Tin-Lead Halide Perovskites: Machine Learning Combined with Nonadiabatic Molecular Dynamics.
Mixed Sn-Pb halide perovskites exhibit excellent optoelectronic properties but suffer rapid degradation due to the facile oxidation of Sn2+ to Sn4+. Here, we establish a multiscale framework to uncover how cation ordering, surface defect chemistry, hole localization, and carrier dynamics collectively drive the initiati...