Publication date: 3rd July 2020
Understanding the structure of cesium lead halide perovskites CsPbX3 (X = Cl, Br, I) has been a major research thrust. Magnetic resonance spectroscopy has emerged as a powerful tool for probing the structure and structural dynamics of perovskites, in both bulk and nanocrystalline forms. Applying 207Pb NMR on CsPbBr3 it was confirmed that the PbBr6-octahedra experience greater structural disorder at the nanoscale, a feature that cannot be readily captured by diffraction-based techniques.[1] The quadrupolar nature of the halides makes them highly sensitive to subtle structural variations, both static and dynamic. The quadrupole interaction can resolve structural changes with accuracies commensurate with synchrotron X-ray diffraction and scattering. Halide NMR (35Cl, 79Br) and NQR (79Br, 127I) spectroscopy show greatly enlarged space-averaged site-disorder in the nanocrystals compared to the bulk, while the dynamics of nuclear spin relaxation indicates enhanced structural dynamics in the nanocrystals.[2] The findings from NMR and NQR were corroborated by ab-initio molecular dynamics, which point to the role of the surface in causing the radial strain distribution and disorder. These findings showcase a great synergy between solid-state NMR or NQR and molecular dynamics simulations in shedding light on the structure of soft lead-halide semiconductors.
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