Chiral halide perovskites, known for their unique combination of chirality and excellent semiconducting properties, have emerged as a compelling class of materials for investigating quantum phenomena, such as chiral-induced spin selectivity (CISS) and chiral optical activity. Despite their significance, fundamental questions remain unresolved, particularly regarding how geometric chirality transfer occurs in halide perovskites and the role of temperature in influencing this process.
A recent study published in The Journal of Physical Chemistry Letters, Mike identified a set of descriptors that characterize the chirality of metal halide perovskites, specifically MBA2PbI4. The study explored their temperature dependence through molecular dynamics simulations using on-the-fly machine-learning force fields derived from density functional theory calculations.
The findings were unexpected: while the chiral arrangement of organic cations is preserved as the temperature rises, the inorganic framework’s chiral properties degrade more quickly. This behavior is attributed to the breaking of hydrogen bonds that link the organic and inorganic components, leading to a loss of chirality transfer. The study provide opportunities for further research into lattice dynamics and their impact on spintronic and chiral optical responses.
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