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Title: Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite

Abstract

Lead halide perovskites such as methylammonium lead triiodide (CH3NH3PbI3) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of how this solution-processable material works so well is currently missing. Previous research has revealed that CH3NH3PbI3 possesses multiple forms of static disorder regardless of preparation method, which is surprising in light of its excellent performance. Using high energy resolution inelastic X-ray (HERIX) scattering, we measure phonon dispersions in CH3NH3PbI3 and find direct evidence for another form of disorder in single crystals: large-amplitude anharmonic zone edge rotational instabilities of the PbI6 octahedral that persist to room temperature and above, left over from structural phase transitions that take place tens to hundreds of degrees below. Phonon calculations show that the orientations of the methylammonium (CH3NH3+) couple strongly and cooperatively to these modes. The result is a noncentrosymmetric, instantaneous local structure, which we observe in atomic pair distribution function (PDF) measurements. This local symmetry breaking is unobservable by Bragg diffraction but can explain key material properties such as the structural phase sequence, ultralow thermal transport, and large minority charge carrier lifetimes despite moderate carrier mobility. In conclusion, from the PDF we estimate the size of the fluctuating symmetry broken domainsmore » to be between 1 and 3 nm in diameter.« less

Authors:
 [1];  [1];  [2];  [2];  [1];  [1];  [3];  [1];  [2];  [4]
  1. Columbia Univ., New York, NY (United States)
  2. Univ. of Bath, Bath (United Kingdom)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
Engineering and Physical Sciences Research Council (EPSRC); National Science Foundation (NSF); USDOE Office of Science (SC)
OSTI Identifier:
1416017
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
ACS Energy Letters
Additional Journal Information:
Journal Volume: 1; Journal Issue: 4; Journal ID: ISSN 2380-8195
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Beecher, Alexander N., Semonin, Octavi E., Skelton, Jonathan M., Frost, Jarvist M., Terban, Maxwell W., Zhai, Haowei, Alatas, Ahmet, Owen, Jonathan S., Walsh, Aron, and Billinge, Simon J. L.. Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite. United States: N. p., 2016. Web. doi:10.1021/acsenergylett.6b00381.
Beecher, Alexander N., Semonin, Octavi E., Skelton, Jonathan M., Frost, Jarvist M., Terban, Maxwell W., Zhai, Haowei, Alatas, Ahmet, Owen, Jonathan S., Walsh, Aron, & Billinge, Simon J. L.. Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite. United States. https://doi.org/10.1021/acsenergylett.6b00381
Beecher, Alexander N., Semonin, Octavi E., Skelton, Jonathan M., Frost, Jarvist M., Terban, Maxwell W., Zhai, Haowei, Alatas, Ahmet, Owen, Jonathan S., Walsh, Aron, and Billinge, Simon J. L.. Wed . "Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite". United States. https://doi.org/10.1021/acsenergylett.6b00381. https://www.osti.gov/servlets/purl/1416017.
@article{osti_1416017,
title = {Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite},
author = {Beecher, Alexander N. and Semonin, Octavi E. and Skelton, Jonathan M. and Frost, Jarvist M. and Terban, Maxwell W. and Zhai, Haowei and Alatas, Ahmet and Owen, Jonathan S. and Walsh, Aron and Billinge, Simon J. L.},
abstractNote = {Lead halide perovskites such as methylammonium lead triiodide (CH3NH3PbI3) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of how this solution-processable material works so well is currently missing. Previous research has revealed that CH3NH3PbI3 possesses multiple forms of static disorder regardless of preparation method, which is surprising in light of its excellent performance. Using high energy resolution inelastic X-ray (HERIX) scattering, we measure phonon dispersions in CH3NH3PbI3 and find direct evidence for another form of disorder in single crystals: large-amplitude anharmonic zone edge rotational instabilities of the PbI6 octahedral that persist to room temperature and above, left over from structural phase transitions that take place tens to hundreds of degrees below. Phonon calculations show that the orientations of the methylammonium (CH3NH3+) couple strongly and cooperatively to these modes. The result is a noncentrosymmetric, instantaneous local structure, which we observe in atomic pair distribution function (PDF) measurements. This local symmetry breaking is unobservable by Bragg diffraction but can explain key material properties such as the structural phase sequence, ultralow thermal transport, and large minority charge carrier lifetimes despite moderate carrier mobility. In conclusion, from the PDF we estimate the size of the fluctuating symmetry broken domains to be between 1 and 3 nm in diameter.},
doi = {10.1021/acsenergylett.6b00381},
journal = {ACS Energy Letters},
number = 4,
volume = 1,
place = {United States},
year = {Wed Sep 21 00:00:00 EDT 2016},
month = {Wed Sep 21 00:00:00 EDT 2016}
}

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