Nuclear Quadrupolar Resonance Structural Characterization of Halide Perovskites and Perovskitoids: A Roadmap from Electronic Structure Calculations for Lead-Iodide-Based Compounds.
Catalysis; Chemistry (all); Biochemistry; Colloid and Surface Chemistry
Abstract :
[en] Metal halide perovskites, including some of their related perovskitoid structures, form a semiconductor class of their own, which is arousing ever-growing interest from the scientific community. With halides being involved in the various structural arrangements, namely, pure corner-sharing MX6 (M is metal and X is halide) octahedra, for perovskite networks, or alternatively a combination of corner-, edge-, and/or face-sharing for related perovskitoids, they represent the ideal probe for characterizing the way octahedra are linked together. Well known for their inherently large quadrupolar constants, which is detrimental to the resolution of nuclear magnetic resonance spectroscopy, most abundant halide isotopes (35/37Cl, 79/81Br, 127I) are in turn attractive for magnetic field-free nuclear quadrupolar resonance (NQR) spectroscopy. Here, we investigate the possibility of exploiting NQR spectroscopy of halides to distinctively characterize the various metal halide structural arrangements, using density functional theory simulations. Our calculations nicely match the available experimental results. Furthermore, they demonstrate that compounds with different connectivities of their MX6 building blocks, including lower dimensionalities such as 2D networks, show distinct NQR signals in a broad spectral window. They finally provide a roadmap of the characteristic NQR frequency ranges for each octahedral connectivity, which may be a useful guide to experimentalists, considering the long acquisition procedures typical of NQR. We hope this work will encourage the incorporation of NQR spectroscopy to further our knowledge of the structural diversity of metal halides.
Disciplines :
Chemistry
Author, co-author :
Quarti, Claudio ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux
Gautier, Régis; Univ Rennes, ENSCR, CNRS, ISCR-UMR6226, Université de Rennes, Rennes 35042, France
Gansmuller, Axel ; CNRS, CRM2 UMR 7036, Université de Lorraine, Nancy F-54000, France
Katan, Claudine ; Univ Rennes, ENSCR, CNRS, ISCR-UMR6226, Université de Rennes, Rennes 35042, France
Language :
English
Title :
Nuclear Quadrupolar Resonance Structural Characterization of Halide Perovskites and Perovskitoids: A Roadmap from Electronic Structure Calculations for Lead-Iodide-Based Compounds.
Research Institute for Materials Science and Engineering
Funders :
Agence Nationale de la Recherche H2020 Marie Sklodowska-Curie Actions
Funding text :
The authors warmly thank Prof. Jacky Even for useful and constructive discussions. The work at ISCR was supported by the Agence Nationale pour la Recherche (MORELESS project). M.Z. acknowledges funding by the European Union (project ULTRA-2DPK/HORIZON-MSCA-2022-PF-01/grant agreement no. 101106654). Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Commission. Neither the European Union nor the granting authority can be held responsible for them. For DFT calculations, this work was granted access to the HPC resources of TGCC/CINES/IDRIS under the allocation 2020-A0090907682 made by GENCI. Computational resources have been also provided by the Consortium des E\u0301quipements de Calcul Intensif (CE\u0301CI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under grant no. 2.5020.11 and by the Walloon Region. C.Q. is an FNRS research associate. We also acknowledge computational resources from the EuroHPC Joint Undertaking and supercomputer LUMI [ https://lumi-supercomputer.eu/ ], hosted by CSC (Finland) and the LUMI consortium through a EuroHPC Extreme Scale Access call.
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