DOI: https://doi.org/10.29363/nanoge.hpatom.2022.010
Publication date: 30th October 2021
Lead halide perovskites (LHPs) are emerging as new energy materials due to their exceptional optoelectronic properties. Where the three–dimensional (3D) LHPs (APbX3) are torchbearers, their low–dimensional (2D and 0D) analogues are also exhibiting potential for future energy applications. The majority of solid–state nuclear magnetic resonance (NMR) investigations have focused on readily accessible nuclei such as 133Cs and 207Pb. In contrast, few studies exist in the literature looking into much more challenging quadrupolar halide nuclei, which can provide vital information of the medium–range chemical structure and dynamics in LHPs.
We discuss the ability of ultra–wideline NMR approaches to acquire rapid halide NMR spectra for routine analysis of 35/37Cl NMR on 3D organic–inorganic hybrid (A+ = FA and MA) and Cs–based 3D, 2D, and 0D LHPs at moderate and ultrahigh magnetic fields. We further study the influence of A–site variation and dimensionality on quadrupolar 35/37Cl NMR parameters supported by quantum chemical computations using a periodic density functional theory method, GIPAW–DFT within the CASTEP software. To the best of our knowledge, we obtain the resolution between two crystallographically different Cl environments of Cs–based 3D and 2D LHPs for the first time. The 35Cl quadrupole coupling constant (CQ) values exhibit high sensitivity towards distinct Cl coordination environments of multidimensional LHPs and display potential for becoming an informative probe. We hope this study further builds on past halide NMR successes and opens new avenues in understanding LHPs.
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