Publication date: 15th December 2025
Dynamic nanodomains in lead halide perovskites directly influence their macroscopic optoelectronic properties [1]. Consequently, achieving full control over their structural properties is of utmost importance. Using single crystal X-ray diffuse scattering, we demonstrate that compositional engineering at the A and X sites, combined with halide alloying, enables a diverse array of local structural landscapes, effectively quenching the local structure or eliminating or reducing its density. We employ a phenomenological model for local octahedral tilting to identify the symmetries of the local structure across various compositions. Machine-learning-assisted molecular dynamics simulations show excellent agreement with the phenomenological model and experimental diffuse scattering data, further validating our conclusions. We further show that cooling rates play a crucial role, allowing control over not only the sequence of phase transitions, but also the underlying local structure. These findings highlight strategies to tune the macroscopic parameters of nominally cubic perovskites to achieve desirable optoelectronic properties.
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