Handley, C.M. and Freeman, C.L. (2017) A new potential for methylammonium lead iodide. Physical Chemistry Chemical Physics, 19 (3). pp. 2313-2321. ISSN 1463-9076
Abstract
We present a new set of interatomic potentials for modelling methylammonium lead iodide. The potential model uses existing potentials for lead iodide and methylammonium, and new functions are fitted to enable these pre-existing potentials to be used together, while still being capable of modelling lead iodide and methylammonium iodide as separate materials. Fitting was performed using a combination of ab initio and experimental reference data. Our simulations are in agreement with experiment and reveal the short and long range ordering of the molecular cations and lead iodide octahedra.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016 Royal Society of Chemistry. This is an author produced version of a paper subsequently published in Physical Chemistry Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/L017563/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 10 Jan 2017 13:16 |
Last Modified: | 29 Jan 2018 11:44 |
Published Version: | https://doi.org/10.1039/c6cp05829a |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/c6cp05829a |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:110273 |