Phase Behavior and Substitution Limit of Mixed Cesium-Formamidinium Lead TriIodide Perovskites

Bethan Charles, Mark T. Weller, Sebastian Rieger, Lauren Hatcher, Paul F. Henry, Jochen Feldmann, Daniel Wolverson, Chick Wilson

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The mixed cation lead iodide perovskite photovoltaics show improved stability following site substitution of cesium ions (Cs +) onto the formamidinium cation sites (FA +) of (CH(NH 2) 2PbI 3 (FAPbI 3) and increased resistance to formation of the undesirable -phase. The structural phase behavior of Cs 0.1FA 0.9PbI 3 has been investigated by neutron powder diffraction (NPD), complemented by single crystal and power X-ray diffraction and photoluminescence spectroscopy. The Cs-substitution limit has been determined to be less than 15%, and the cubic α-phase, Cs 0.1FA 0.9PbI 3, is shown to be synthesizable in bulk and stable at 300 K. On cooling the cubic Cs 0.1FA 0.9PbI 3, a slow, second-order cubic to tetragonal transition is observed close to 290 K, with variable temperature NPD indicating the presence of the tetragonal -phase, adopting the space group P4/mbm between 290 and 180 K. An orthorhombic phase or twinned tetragonal phase is formed below 180 K, and the temperature for further transition to a disordered state is lowered to 125 K compared to that seen in phase pure α-FAPbI 3 (140 K). These results demonstrate the importance of understanding the effect of cation site substitution on structure-property relationships in perovskite materials.

Original languageEnglish
Pages (from-to)2282-2291
Number of pages10
JournalChemistry of Materials
Issue number6
Early online date27 Feb 2020
Publication statusPublished - 24 Mar 2020

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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