Total X-ray scattering and big-box modeling of pressure-induced local disorder and partial amorphization in CsPbBr3

Anna Celeste, Samuel P. Girdzis, Bernadette R. Cladek, Christina R. Deschene, Nathan R. Wolf, Karena W. Chapman, Hemamala I. Karunadasa, Matthew G. Tucker, Wendy L. Mao and Yu Lin ()
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Anna Celeste: Stanford
Samuel P. Girdzis: Stanford
Bernadette R. Cladek: University of Tennessee
Christina R. Deschene: Stanford
Nathan R. Wolf: Stanford
Karena W. Chapman: Stony Brook
Hemamala I. Karunadasa: Menlo Park
Matthew G. Tucker: Oak Ridge National Laboratory
Wendy L. Mao: Stanford
Yu Lin: Menlo Park

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract The mechanisms governing pressure-induced amorphization and its reversibility in halide perovskites are not yet fully understood, particularly the contribution of local disorder. We performed high-pressure synchrotron total X-ray scattering and reverse Monte Carlo (RMC) big-box modeling using CsPbBr3 as a model system to investigate short-range structural evolution in both the ordered and partially amorphous phases. While diffraction data indicate that long-range order persists up to 2 GPa, pair distribution function (PDF) analysis reveals significant local distortions, including PbBr6 octahedral tilting and Cs displacement, which influence the bandgap through a complex interplay between bond compression and angular tilting. Beyond 2 GPa, CsPbBr3 undergoes partial amorphization, with significant disordering of Cs and Br, while the Pb sublattice remains preserved, allowing for structural recovery upon decompression. Our work, accounting for both short- and long-range structural evolution through RMC modeling, successfully captures how disorder shapes the structural response of halide perovskites under pressure.

Date: 2025
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DOI: 10.1038/s41467-025-62893-6

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