ISIS Neutron and Muon Source Data Journal

Local structure of the semiconductor caesium lead iodide

Abstract: Caesium lead iodide is of interest both as a photoluminescent material whose optical properties may be tuned by creating nanoscale structures, and as an inorganic analogue of the recently developed solar cell sensitiser methylammonium lead iodide. Rietveld refinement of the high-temperature perovskite phase of this material gives unreasonable atomic displacement parameters on the I atoms, suggesting that the local symmetry of these sites is less than implied by the spatially averaged structure. We propose to collect total scattering data from this material; reverse Monte Carlo refinement will produce a model consistent with the local as well as the average structure. Our results will help to elucidate structure-property relationships in both this specific material and the broader lead halide perovskite family, as well as the development of the RMC technique itself.

Principal Investigator: Dr Anthony Phillips
Experimenter: Mr Mark Wilkinson
Experimenter: Professor Martin Dove
Experimenter: Miss Jiaxun Liu
Local Contact: Professor David Keen
Experimenter: Miss Serena A. Maugeri
Experimenter: Mr Dominic Carter

DOI: 10.5286/ISIS.E.RB1610365

ISIS Experiment Number: RB1610365

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Anthony Phillips et al; (2016): Local structure of the semiconductor caesium lead iodide, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1610365

Data is released under the CC-BY-4.0 license.