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Title: Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

Abstract

Here, we examine the crystal structures and structural phase transitions of the deuterated, partially deuterated and hydrogenous organic-inorganic hybrid perovskite methyl ammonium lead iodide (MAPbI3) using time-of-flight neutron and synchrotron X-ray powder diffraction. Near 330 K the high temperature cubic phases transformed to a body-centered tetragonal phase. The variation of the order parameter Q for this transition scaled with temperature T as Q (Tc-T) , where Tc is the critical temperature and the exponent was close to , as predicted for a tricritical phase transition. We also observed coexistence of the cubic and tetragonal phases over a range of temperature in all cases, demonstrating that the phase transition was in fact first-order, although still very close to tricritical. Upon cooling further, all the tetragonal phases transformed into a low temperature orthorhombic phase around 160 K, again via a first-order phase transition. Finally, based upon these results, we discuss the impact of the structural phase transitions upon photovoltaic performance of MAPbI3 based solar cells.

Authors:
 [1];  [2];  [3];  [1];  [1];  [2];  [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  2. Dupont Electronics and Communication Technologies, Wilmington, DE (United States)
  3. Dupont Electronics and Communication Technologies, Wilmington, DE (United States); Argonne National Lab. (ANL), Lemont, IL (United States). Advanced Photon Source
  4. Dupont Central Research and Development, Wilmington, DE (United States); Univ. of Delaware, Newark, DE (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1329767
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal Issue: 21 Oct; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Whitfield, P. S., Herron, N., Guise, W. E., Page, K., Cheng, Y. Q., Milas, I., and Crawford, M. K. Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide. United States: N. p., 2016. Web. doi:10.1038/srep35685.
Whitfield, P. S., Herron, N., Guise, W. E., Page, K., Cheng, Y. Q., Milas, I., & Crawford, M. K. Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide. United States. doi:10.1038/srep35685.
Whitfield, P. S., Herron, N., Guise, W. E., Page, K., Cheng, Y. Q., Milas, I., and Crawford, M. K. Fri . "Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide". United States. doi:10.1038/srep35685. https://www.osti.gov/servlets/purl/1329767.
@article{osti_1329767,
title = {Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide},
author = {Whitfield, P. S. and Herron, N. and Guise, W. E. and Page, K. and Cheng, Y. Q. and Milas, I. and Crawford, M. K.},
abstractNote = {Here, we examine the crystal structures and structural phase transitions of the deuterated, partially deuterated and hydrogenous organic-inorganic hybrid perovskite methyl ammonium lead iodide (MAPbI3) using time-of-flight neutron and synchrotron X-ray powder diffraction. Near 330 K the high temperature cubic phases transformed to a body-centered tetragonal phase. The variation of the order parameter Q for this transition scaled with temperature T as Q (Tc-T) , where Tc is the critical temperature and the exponent was close to , as predicted for a tricritical phase transition. We also observed coexistence of the cubic and tetragonal phases over a range of temperature in all cases, demonstrating that the phase transition was in fact first-order, although still very close to tricritical. Upon cooling further, all the tetragonal phases transformed into a low temperature orthorhombic phase around 160 K, again via a first-order phase transition. Finally, based upon these results, we discuss the impact of the structural phase transitions upon photovoltaic performance of MAPbI3 based solar cells.},
doi = {10.1038/srep35685},
journal = {Scientific Reports},
number = 21 Oct,
volume = 6,
place = {United States},
year = {2016},
month = {10}
}

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Cited by: 27 works
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    Works referencing / citing this record:

    CCDC 1509008: Experimental Crystal Structure Determination: MAPBTI28 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead]
    dataset, October 2016


    CCDC 1509011: Experimental Crystal Structure Determination: MAPBTI31 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead]
    dataset, October 2016


    CCDC 1509013: Experimental Crystal Structure Determination: MAPBTI33 : catena-[methyltrideuteroammonium tris(μ-iodo)-lead]
    dataset, October 2016


    CCDC 1509007: Experimental Crystal Structure Determination: MAPBTI27 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead]
    dataset, October 2016


    CCDC 1509009: Experimental Crystal Structure Determination: MAPBTI29 : catena-[trideuteromethylammonium tris(μ-iodo)-lead]
    dataset, October 2016


    CCDC 1509012: Experimental Crystal Structure Determination: MAPBTI32 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead]
    dataset, October 2016


    Temperature-Dependent Charge-Carrier Dynamics in CH 3 NH 3 PbI 3 Perovskite Thin Films
    journal, September 2015

    • Milot, Rebecca L.; Eperon, Giles E.; Snaith, Henry J.
    • Advanced Functional Materials, Vol. 25, Issue 39
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    • DOI: 10.1063/1.453467

    Charge carrier recombination channels in the low-temperature phase of organic-inorganic lead halide perovskite thin films
    journal, August 2014

    • Wehrenfennig, Christian; Liu, Mingzhen; Snaith, Henry J.
    • APL Materials, Vol. 2, Issue 8
    • DOI: 10.1063/1.4891595

    Chemical accuracy for the van der Waals density functional
    journal, December 2009

    • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
    • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
    • DOI: 10.1088/0953-8984/22/2/022201

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    journal, July 2017


    High-performance photovoltaic perovskite layers fabricated through intramolecular exchange
    journal, May 2015


    Alkylammonium lead halides. Part 2. CH 3 NH 3 PbX 3 (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation
    journal, March 1990

    • Knop, Osvald; Wasylishen, Roderick E.; White, Mary Anne
    • Canadian Journal of Chemistry, Vol. 68, Issue 3
    • DOI: 10.1139/v90-063

    CH3NH3PbX3, ein Pb(II)-System mit kubischer Perowskitstruktur / CH3NH3PbX3, a Pb(II)-System with Cubic Perovskite Structure
    journal, December 1978


    The expanding world of hybrid perovskites: materials properties and emerging applications
    journal, March 2015

    • Brittman, Sarah; Adhyaksa, Gede Widia Pratama; Garnett, Erik Christian
    • MRS Communications, Vol. 5, Issue 1
    • DOI: 10.1557/mrc.2015.6

    Phase transition in the extreme: a cubic-to-triclinic symmetry change in dielectrically switchable cyanide perovskites
    journal, January 2019

    • Trzebiatowska, Monika; Gągor, Anna; Macalik, Lucyna
    • Dalton Transactions, Vol. 48, Issue 42
    • DOI: 10.1039/c9dt03250a

    Partial cation substitution reduces iodide ion transport in lead iodide perovskite solar cells
    journal, January 2019

    • Ferdani, Dominic W.; Pering, Samuel R.; Ghosh, Dibyajyoti
    • Energy & Environmental Science, Vol. 12, Issue 7
    • DOI: 10.1039/c9ee00476a

    When defects become ‘dynamic’: halide perovskites: a new window on materials?
    journal, January 2019

    • Rakita, Yevgeny; Lubomirsky, Igor; Cahen, David
    • Materials Horizons, Vol. 6, Issue 7
    • DOI: 10.1039/c9mh00606k

    Structures of a Complex Hydrazinium Lead Iodide, (N 2 H 5 ) 15 Pb 3 I 21 , Possessing [Pb 2 I 9 ] 5− , [PbI 6 ] 4− , and I Ions and α- and β-(N 2 H 5 )PbI 3
    journal, December 2017

    • Campbell, Eric V.; Dick, Brandon; Rheingold, Arnold L.
    • Chemistry - A European Journal, Vol. 24, Issue 1
    • DOI: 10.1002/chem.201704356

    Switchable dielectric phase transition behaviors in two organic–inorganic copper( ii ) halides with distinct coordination geometries
    journal, January 2018

    • Mei, Ying-Xuan; Hua, Xiu-Ni; Gao, Ji-Xing
    • CrystEngComm, Vol. 20, Issue 40
    • DOI: 10.1039/c8ce01263f

    Phase transition in the extreme: a cubic-to-triclinic symmetry change in dielectrically switchable cyanide perovskites
    journal, January 2019

    • Trzebiatowska, Monika; Gągor, Anna; Macalik, Lucyna
    • Dalton Transactions, Vol. 48, Issue 42
    • DOI: 10.1039/c9dt03250a

    Partial cation substitution reduces iodide ion transport in lead iodide perovskite solar cells
    journal, January 2019

    • Ferdani, Dominic W.; Pering, Samuel R.; Ghosh, Dibyajyoti
    • Energy & Environmental Science, Vol. 12, Issue 7
    • DOI: 10.1039/c9ee00476a

    When defects become ‘dynamic’: halide perovskites: a new window on materials?
    journal, January 2019

    • Rakita, Yevgeny; Lubomirsky, Igor; Cahen, David
    • Materials Horizons, Vol. 6, Issue 7
    • DOI: 10.1039/c9mh00606k

    Structural dynamics in hybrid halide perovskites: Bulk Rashba splitting, spin texture, and carrier localization
    journal, November 2018


    Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites
    text, January 2017

    • Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe
    • Columbia University
    • DOI: 10.7916/d8sr0bbc