Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

Shijing Sun; Zeyu Deng; Yue Wu; Fengxia Wei; Furkan Halis Isikgor; Federico Brivio; Michael W Gaultois; Jianyong Ouyang; Paul D Bristowe; Anthony K Cheetham; Gregor Kieslich

doi:10.1039/c7cc00995j

Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

Chem Commun (Camb). 2017 Jul 4;53(54):7537-7540. doi: 10.1039/c7cc00995j.

Authors

Shijing Sun¹, Zeyu Deng, Yue Wu, Fengxia Wei, Furkan Halis Isikgor, Federico Brivio, Michael W Gaultois, Jianyong Ouyang, Paul D Bristowe, Anthony K Cheetham, Gregor Kieslich

Affiliation

¹ Department of Materials Science and Metallurgy, University of Cambridge Cambridge, CB3 0FS, UK. akc30@cam.ac.uk.

PMID: 28632277
DOI: 10.1039/c7cc00995j

Abstract

We investigate the variable temperature (100-450 K) and high-pressure (p = ambient - 0.74 GPa) crystal chemistry of the black perovskite formamidinium lead iodide, [(NH₂)₂CH]PbI₃, using single crystal X-ray diffraction. In both cases we find a phase transition to a tetragonal phase. Our experimental results are combined with first principles calculations, providing information about the electronic properties of [(NH₂)₂CH]PbI₃ as well as the most probable orientation of the [(NH₂)₂CH]⁺ cations.