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

Author

Listed:
  • Anna Celeste

    (Stanford
    Menlo Park)

  • 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
    Stanford)

  • Matthew G. Tucker

    (Oak Ridge National Laboratory)

  • Wendy L. Mao

    (Stanford
    Menlo Park)

  • Yu Lin

    (Menlo Park)

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.

Suggested Citation

  • 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 & Yu Lin, 2025. "Total X-ray scattering and big-box modeling of pressure-induced local disorder and partial amorphization in CsPbBr3," Nature Communications, Nature, vol. 16(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-62893-6
    DOI: 10.1038/s41467-025-62893-6
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