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

DOI: 10.1039/C7CC00995J DOI Help

Authors: Shijing Sun (University of Cambridge) , Zeyu Deng (University of Cambridge) , Yue Wu (University of Cambridge) , Fengxia Wei (University of Cambridge; Institute of Materials Research and Engineering, Agency for Science) , Furkan Halis Isikgor (National University of Singapore) , Federico Brivio (University of Cambridge) , Michael W. Gaultois (University of Cambridge) , Jianyong Ouyang (National University of Singapore) , Paul D. Bristowe (University of Cambridge) , Anthony K. Cheetham (University of Cambridge) , Gregor Kieslich (University of Cambridge; Technical University of Munich)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chem. Commun. , VOL 369

State: Published (Approved)
Published: June 2017
Diamond Proposal Number(s): 14165

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.

Subject Areas: Chemistry, Materials

Instruments: I19-Small Molecule Single Crystal Diffraction

Added On: 22/06/2017 11:09

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