Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression
- Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland
- Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
- Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Féderale de Lausanne, CH-1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0003/v1 (version v1, submitted on 23 January 2019)
How to cite this entry
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler, Ariadni Boziki, Ursula Rothlisberger, Stefan Goedecker, Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0003/v1.
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational space with large simulation cells containing up to 96 atoms. Our search reveals two structures of methylammonium iodide perovskite (MAPI) that are substantially lower in energy than the well-studied experimentally observed low-temperature orthorhombic phase. The data set containing approximately ~180,000 crystal structures is provided.
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|607.7 MiB||This file contains the data-set of structures generated for MAPI using minima hopping method with force field|
|458 Bytes||Details on the calculations and how to manipulate the structures can be found here|
23 January 2019 [This version]