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

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

SUBMITTER: Celeste A 

PROVIDER: S-EPMC12357853 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature