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†

Shijing Sun,^a Zeyu Deng,

^a Yue Wu,

^a Fengxia Wei,^ab Furkan Halis Isikgor,^c Federico Brivio,^a Michael W. Gaultois,

^d Jianyong Ouyang,

^c Paul D. Bristowe,

*^a Anthony K. Cheetham

*^a and Gregor Kieslich

*^ae

Author affiliations

* Corresponding authors

^a Department of Materials Science and Metallurgy, University of Cambridge Cambridge, UK
E-mail: akc30@cam.ac.uk

^b Institute of Materials Research and Engineering, Agency for Science, Technology and Research, 2 Fusionopolis Way, Singapore

^c Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore

^d Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK

^e Department of Chemistry, Technical University of Munich, Lichtenbergstrasse 4, 85748 Garching, Germany
E-mail: Gregor.Kieslich@tum.de

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.

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

Chemical Communications

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements