Large Thermal Motion in Halide Perovskites

Tyson, T. A.; Gao, W.; Chen, Y. -S.; Ghose, S.; Yan, Y.

doi:10.1038/s41598-017-09220-2

Title: Large Thermal Motion in Halide Perovskites

Journal Article · Thu Aug 24 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-09220-2· OSTI ID:1413908

Tyson, T. A. ^[1];

^[2]; Chen, Y. -S. ^[3]; Ghose, S. ^[4]; Yan, Y. ^[1]

New Jersey Inst. of Technology, Newark, NJ (United States)
Univ. of South Florida, Tampa, FL (United States)
Univ. of Chicago, IL (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH₃NH₃PbI₃ with a narrow transition (~5 K) near 327 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. Molecular dynamics simulations reveal that this material exhibits significant asymmetries in the Pb-I pair distribution functions. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1413908

Report Number(s):: BNL-114284-2017-JA

Journal Information:: Scientific Reports, Vol. 7, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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Lead halide perovskites for photocatalytic organic synthesis Zhu, Xiaolin; Lin, Yixiong; San Martin, Jovan Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10634-x	journal	June 2019
Effect of Thermal Cycling on the Structural Evolution of Methylammonium Lead Iodide Monitored around the Phase Transition Temperatures Glushkova, Anastasiia; Mantulnikovs, Konstantins; Giriat, Gaétan Solar RRL, Vol. 3, Issue 7 https://doi.org/10.1002/solr.201900044	journal	May 2019
Low-temperature processed non-TiO ₂ electron selective layers for perovskite solar cells Guo, Zhanglin; Gao, Liguo; Zhang, Chu Journal of Materials Chemistry A, Vol. 6, Issue 11 https://doi.org/10.1039/c7ta10742k	journal	January 2018

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