Publication date: 22nd July 2026
While the optoelectronic properties of metal halide perovskites resemble traditional semiconductors, like III-Vs and Si, their soft and dynamic crystal structure confers an assortment of complex thermally-activated properties. This includes ion (or defect) transport and polaron formation, local polar fluctuations and complex thermal-phase relations. Underpinning these interesting properties is the tendency of perovskites to exhibit fluctuations in their local crystal structure and strong lattice anharmonicity – deviations from the harmonic approximation for oscillating atoms. This is because there exists both a “flexible” network of corner-sharing metal-halide octahedra, alongside an ionic sublattice of caged cations, with varying degrees of freedom and interactions. At elevated temperatures, a static picture of the perovskite solar cell structure simply breaks down and one must account for microscopic anharmonic lattice dynamics to understand its macroscopic, bulk physical properties. In this contribution, we aim to connect the atomistic origins of anharmonic lattice dynamics in perovskites with their macroscopic properties, including optoelectronic and thermo-mechanical properties. For example, we assess how the degree of anharmonicity varies across temperature, composition, and phase, and highlight the emergence of corresponding macroscopic changes and phase boundaries. By linking fundamental physics to device-level challenges, we provide a framework for engineering high-performance perovskite absorbers. We anticipate that providing a clear perspective for these topics will help deepen our knowledge of the nature of ionic semiconductors in general.
J.A.S. acknowledges financial support from the Australian Research Council (DE230100173, DP260103534). This research was supported by a UQ Amplify Fellowship from The University of Queensland.
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