Atomic-level structure and dynamics of Lead Halide Perovskites: characterizing bulk and surface properties by solid state Nuclear Magnenic Resonance
Elisa Carignani a
a CNR - ICCOM, Pisa, Via Giuseppe Moruzzi, 1, Pisa, Italy
NIPHO25
Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO25)
Cagliari, Italy, 2025 June 9th - 10th
Organizers: Giulia Grancini, Daniela Marongiu and Aldo Di Carlo
Invited Speaker, Elisa Carignani, presentation 032
Publication date: 24th April 2025

Undestranding the structure-property relationships at multiple length scales is of primary importance for rational design of new materials. Solid State Nulcear Magnetic Resonance (SSNMR), probing shot range (atomic scale) propeties, is complementary to diffraction techniques, which on the other hand give are sentitive to long-range structure. In recent years SSNMR emerged as characterization technique for Lead Halide Perovskites (LHPs) for its ability to study ion dynamics, compositional variations and ion incorporation, chemical interactions, and degradation mechanisms [1].

In this contribution, recent studies on multiple-cation lead mixed-halide perovskite Cs0.05FA0.81MA0.14PbI2.55Br0.45 [2], mono and multi layers 2D Ruddlesden-Popper (RP) phases containing butylammonium as spacer (BA2MAn-1PbnI3n+1 with n=1-4) [3], and CsPbBr3 nanocrystals [4] will be presented and discussed, showing how multinuclear SSNMR (133Cs, 207Pb, 13C, 1H) can provide detailed information on structural and compositional disorder, organic cation dynamics and surface properties of nanocrystals. Finally new developments on how isotopic enrichment can be used to study surface properties of powder and single crystal 3D LHPs will be shown.

PRIN 2022 “ISoTOPe - CombIning Solid State NMR and CrysTal Engineering: a novel approach to prObe Interfaces in 3D/2D Hybrid Metal Halide Perovskites” funded by the European Union - Next Generation EU is acknowledged for financial support.

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