Publication date: 21st July 2025
Metal halide perovskites have attracted significant attention over the past decade due to their exceptional properties for optoelectronic applications. Their soft, mixed covalent–ionic lattice presents fundamental challenges for understanding and controlling their dynamic behavior across a wide range of length and time scales. At the same time, this soft lattice enables the emergence of novel functionalities, such as chirality, in this class of materials. In this talk, we present key insights into the dynamical behavior of halide perovskites, obtained through force field-based modeling approaches.
We begin by focusing on several processes that critically influence the stability of halide perovskites. These include phase transitions driven by lattice anharmonicity [1], defect-assisted ion migration [2], and material degradation at extended defects [3]. By uncovering the underlying atomistic mechanisms, our findings contribute to a deeper understanding of instability in these materials and point toward strategies for improving their long-term stability.
In the second part of the talk, we turn to the emergence of static and dynamic chirality in halide perovskites. Through an analysis of both chiral and achiral compositions across a range of temperatures, we elucidate the mechanism of chirality transfer [4], and attribute the loss of structural chirality at finite temperatures to lattice vibrations, some of which are intrinsically chiral themselves [5]. We further demonstrate that the chirality of these materials can be compositionally tuned by ion mixing, offering new opportunities for engineering chiroptical functionalities.
Finally, we briefly highlight how these modeling approaches and physical concepts extend to oxide perovskites, where anharmonicity plays a role in dynamic symmetry breaking and coupling phenomena. In these systems, we investigate how lattice dynamics give rise to emergent properties such as ferroelectric and magnetic ordering, providing insight into the microscopic mechanisms that govern multifunctionality in complex oxides.
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