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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)
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. https://doi.org/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. https://doi.org/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. https://doi.org/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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    • DOI: 10.1039/c9qi01574d

    Room temperature crystal structure and high temperature structural and magnetic phase transitions in Sr(Fe 0.5 Nb 0.5 )O 3 ceramic
    journal, May 2019

    • Kumar, Sushil; Singh, Akhilesh Kumar
    • Journal of Applied Physics, Vol. 125, Issue 17
    • DOI: 10.1063/1.5091551

    Size and temperature dependence of photoluminescence of hybrid perovskite nanocrystals
    journal, October 2019

    • Naghadeh, Sara Bonabi; Sarang, Som; Brewer, Amanda
    • The Journal of Chemical Physics, Vol. 151, Issue 15
    • DOI: 10.1063/1.5124025

    Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution
    journal, January 2020

    • Rathnayake, P. V. G. M.; Bernardi, Stefano; Widmer-Cooper, Asaph
    • The Journal of Chemical Physics, Vol. 152, Issue 2
    • DOI: 10.1063/1.5131790

    Thermal stability of mobility in methylammonium lead iodide
    journal, November 2019

    • Hong, Min Ji; Svadlenak, Scott R.; Goulas, Konstantinos A.
    • Journal of Physics: Materials, Vol. 3, Issue 1
    • DOI: 10.1088/2515-7639/ab442e

    Ferroic multipolar order and disorder in cyanoelpasolite molecular perovskites
    journal, May 2019

    • Coates, C. S.; Gray, H. J.; Bulled, J. M.
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2149
    • DOI: 10.1098/rsta.2018.0219

    Free-electron effects on the optical absorption of the hybrid perovskite CH 3 NH 3 PbI 3 from first principles
    journal, July 2019


    Elastic Softness of Hybrid Lead Halide Perovskites
    journal, August 2018


    Finite-temperature structure of the MAPbI 3 perovskite: Comparing density functional approximations and force fields to experiment
    journal, July 2018


    Investigating temperature-induced structural changes of lead halide perovskites by in situ X-ray powder diffraction
    journal, September 2019

    • Caliandro, Rocco; Altamura, Davide; Belviso, Benny Danilo
    • Journal of Applied Crystallography, Vol. 52, Issue 5
    • DOI: 10.1107/s160057671901166x

    An algebraic approach to cooperative rotations in networks of interconnected rigid units
    journal, August 2018

    • Campbell, Branton; Howard, Christopher J.; Averett, Tyler B.
    • Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 5
    • DOI: 10.1107/s2053273318009713

    Emerging Characterizing Techniques in the Fine Structure Observation of Metal Halide Perovskite Crystal
    journal, May 2018


    Interfacial Residual Stress Relaxation in Perovskite Solar Cells with Improved Stability
    journal, October 2019


    Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices
    journal, January 2019


    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

    Luminescent perovskite quantum dots: synthesis, microstructures, optical properties and applications
    journal, January 2019

    • Chen, Daqin; Chen, Xiao
    • Journal of Materials Chemistry C, Vol. 7, Issue 6
    • DOI: 10.1039/c8tc05545a

    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

    Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells
    journal, December 2018

    • Kar, M.; Körzdörfer, T.
    • The Journal of Chemical Physics, Vol. 149, Issue 21
    • DOI: 10.1063/1.5037535

    Structure-controlled optical thermoresponse in Ruddlesden-Popper layered perovskites
    journal, November 2018

    • Cortecchia, D.; Neutzner, S.; Yin, J.
    • APL Materials, Vol. 6, Issue 11
    • DOI: 10.1063/1.5045782

    Microscopic calculation of the optical properties and intrinsic losses in the methylammonium lead iodide perovskite system
    journal, January 2019

    • Bannow, Lars C.; Hader, Jörg; Moloney, Jerome V.
    • APL Materials, Vol. 7, Issue 1
    • DOI: 10.1063/1.5078791

    A new long-range sub-structure found in the tetragonal phase of CH 3 NH 3 PbI 3 single crystals
    journal, May 2019

    • Jacques, V. L. R.; Gallo-Frantz, A.; Tejeda, A.
    • Journal of Physics D: Applied Physics, Vol. 52, Issue 31
    • DOI: 10.1088/1361-6463/ab202e

    Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites
    journal, October 2017


    Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling
    journal, August 2018


    Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference
    journal, June 2019


    Octahedral tilting instabilities in inorganic halide perovskites
    journal, February 2018


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


    Tracking Structural Phase Transitions in Lead‐Halide Perovskites by Means of Thermal Expansion
    text, January 2019

    • Keshavarz, Masoumeh; Ottesen, Martin; Wiedmann, Steffen
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2019-04498

    Perovskites-Based Solar Cells: A Review of Recent Progress, Materials and Processing Methods
    journal, May 2018

    • Shi, Zhengqi; Jayatissa, Ahalapitiya
    • Materials, Vol. 11, Issue 5
    • DOI: 10.3390/ma11050729

    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

    Room‐Temperature Cubic Phase Crystallization and High Stability of Vacuum‐Deposited Methylammonium Lead Triiodide Thin Films for High‐Efficiency Solar Cells
    journal, August 2019

    • Palazon, Francisco; Pérez‐del‐Rey, Daniel; Dänekamp, Benedikt
    • Advanced Materials, Vol. 31, Issue 39
    • DOI: 10.1002/adma.201902692

    Efficient and Stable Inorganic Perovskite Solar Cells Manufactured by Pulsed Flash Infrared Annealing
    journal, September 2018

    • Sanchez, Sandy; Christoph, Neururer; Grobety, Bernard
    • Advanced Energy Materials, Vol. 8, Issue 30
    • DOI: 10.1002/aenm.201802060

    Atomic‐Resolution Imaging of Halide Perovskites Using Electron Microscopy
    journal, February 2020

    • Song, Kepeng; Liu, Lingmei; Zhang, Daliang
    • Advanced Energy Materials, Vol. 10, Issue 26
    • DOI: 10.1002/aenm.201904006

    Crystal reorientation in methylammonium lead iodide perovskite thin film with thermal annealing
    journal, January 2019

    • Kavadiya, Shalinee; Strzalka, Joseph; Niedzwiedzki, Dariusz M.
    • Journal of Materials Chemistry A, Vol. 7, Issue 20
    • DOI: 10.1039/c9ta02358e