DOI: https://doi.org/10.29363/nanoge.hpatom.2022.014
Publication date: 30th October 2021
Local structural disorder has a significant influence on the optoelectronic properties of halide perovskites. Using the halide double perovskite Cs2AgBiBr6 as an example, we demonstrate that local structural deviations could be ubiquitous in halide perovskites, particularly at high pressure. By performing high-pressure synchrotron X-ray total scattering on Cs2AgBiBr6, we discover local disorder that is hidden from conventional Bragg analysis. While our powder diffraction data show that the average structure remains cubic up to 2.1 GPa, analysis of the X-ray pair distribution function reveals that the local structure is better described by a monoclinic space group, with significant distortion within the Ag-Br and Bi-Br octahedra and off-centering of the Cs atoms. By tracking the distribution of interatomic Cs-Br distances, we find the local disorder is enhanced upon compression. Molecular dynamics simulations of Cs2AgBiBr6 are in excellent agreement with our experimental results, with local distortions apparent even at ambient conditions and increasing with compression. The observed local disorder affords new understanding of the relationship between pressure and the local structure, potentially offering a new parameter to tune in halide perovskite lattices.
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