Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 15, Pages 3382-3391Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c00281
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Funding
- European Union [851154, 695197 755, 899141]
- Fondazione Cariplo [NanoFast 2020.2544]
- Swedish Research Council [2019-03993]
- Chalmers Gender Initiative for Excellence (Genie)
- Swedish Research Council [2019-03993] Funding Source: Swedish Research Council
- European Research Council (ERC) [851154, 695197] Funding Source: European Research Council (ERC)
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A comprehensive microscopic description of thermally induced distortions in lead halide perovskites has been provided in this study. The effects of thermal activation in CsPbBr3 nanocrystals were quantified across length scales with atomic-level precision. The temperature increase was found to significantly enhance the short-range structural distortions of the lead halide framework due to phonon anharmonicity. The study also proposed a framework for the description of phase transitions in lead halide perovskites.
A comprehensive microscopic description of thermally induceddistortions in lead halide perovskites is crucial for their realistic applications, yetstill unclear. Here, we quantify the effects of thermal activation in CsPbBr3nanocrystals across length scales with atomic-level precision, and we provide aframework for the description of phase transitions therein, beyond the simplisticpicture of unit-cell symmetry increase upon heating. The temperature increasesignificantly enhances the short-range structural distortions of the lead halideframework as a consequence of the phonon anharmonicity, which causes the excessfree energy surface to change as a function of temperature. As a result, phasetransitions can be rationalized via the soft-mode model, which also describesdisplacive thermal phase transitions in oxide perovskites. Ourfindings allow toreconcile temperature-dependent modifications of physical properties, such as changesin the optical band gap, that are incompatible with the perovskite time- and space-average structures.
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