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Clusters of Cesium-Lead-Iodide Perovskites in the Zeolite Matrix.

ABSTRACT: Small clusters of cesium-lead-iodide perovskites (CLIPs) have been prepared in the Na-X zeolite matrix and studied by means of spectroscopy and quantum chemical modeling. Regularity of pores in single crystals of zeolite assures the formation of clusters of a certain size. By the first-principles quantum chemical calculations, we have determined that clusters Cs₄PbI₆, Cs₅Pb₂I₉, and probably Cs₇Pb₅I₁₆ with a size of 0.74, 1.29, and 1.36 nm, respectively, have elevated stability compared to other species, and they fit into the pores of Na-X zeolite. Electronic energy spectra of these clusters have been calculated and compared with experimentally measured ones.

SUBMITTER: Dmitruk I

PROVIDER: S-EPMC8552230 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Clusters of Cesium-Lead-Iodide Perovskites in the Zeolite Matrix.

Dmitruk Igor I Vikhrova Yelyzaveta Y Dmytruk Andriy A Berezovska Nataliya N Barnakov Yuri Y Vartik Polina P Belosludov Rodion V RV

ACS omega 20211012 42

Small clusters of cesium-lead-iodide perovskites (CLIPs) have been prepared in the Na-X zeolite matrix and studied by means of spectroscopy and quantum chemical modeling. Regularity of pores in single crystals of zeolite assures the formation of clusters of a certain size. By the first-principles quantum chemical calculations, we have determined that clusters Cs4PbI6, Cs5Pb2I9, and probably Cs7Pb5I16 with a s ...[more]

PMID: 34722971

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