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Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A-cations

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Jiyu Tian, David B. Cordes, Claudio Quarti, David Beljonne, Alexandra M. Z. Slawin, Eli Zysman-Colman, Finlay D. Morrison

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We report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr3), possessing the 6H perovskite structure (space group P63/mmc with a = 8.745 Å and c = 21.329 Å). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr3 is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az1–xMAxPbBr3) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr3 makes it unsuitable for photovoltaic applications, the results indicate Az+ is a suitable alternative organic A cation for band gap tuning of OHIPs.


Original languageEnglish
Pages (from-to)5427-54737
JournalACS Applied Energy Materials
Issue number8
Early online date19 Jul 2019
Publication statusPublished - 26 Aug 2019

    Research areas

  • Perovskite, Organic-inorganic hybrid perovskite, Halide perovskite, Electronic structure, Density functional theory (DFT), Dielectric properties

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ID: 260459047