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

Whitfield, P. S.; Herron, N.; Guise, W. E.; Page, K.; Cheng, Y. Q.; Milas, I.; Crawford, M. K.

doi:10.1038/srep35685

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

Journal Article · Fri Oct 21 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep35685· OSTI ID:1329767

Whitfield, P. S. ^[1]; Herron, N. ^[2]; Guise, W. E. ^[3]; Page, K. ^[1]; Cheng, Y. Q. ^[1]; Milas, I. ^[2]; Crawford, M. K. ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Dupont Electronics and Communication Technologies, Wilmington, DE (United States)
Dupont Electronics and Communication Technologies, Wilmington, DE (United States); Argonne National Lab. (ANL), Lemont, IL (United States). Advanced Photon Source
Dupont Central Research and Development, Wilmington, DE (United States); Univ. of Delaware, Newark, DE (United States). Dept. of Physics and Astronomy

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 (T_c-T) , where T_c 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

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

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357

OSTI ID:: 1329767

Journal Information:: Scientific Reports, Vol. 6, Issue 21 Oct; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Slow thermal equilibration in methylammonium lead iodide revealed by transient mid-infrared spectroscopy Guo, Peijun; Gong, Jue; Sadasivam, Sridhar Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05015-9	journal	July 2018
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor Varadwaj, Pradeep R.; Varadwaj, Arpita; Marques, Helder M. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-018-36218-1	journal	January 2019
Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane Kowalewska, A.; Nowacka, M.; Włodarska, M. Phys. Chem. Chem. Phys., Vol. 19, Issue 40 https://doi.org/10.1039/c7cp05233b	journal	January 2017
Probing the structure–property–composition relationship in organic–inorganic tri-halide perovskites Payne, Julia L.; Ni, Chengsheng; Harwell, Jonathon R. Physical Chemistry Chemical Physics, Vol. 20, Issue 31 https://doi.org/10.1039/c8cp01871e	journal	January 2018
A theoretical study of perovskites related to CH ₃ NH ₃ PbX ₃ (X = F, Cl, Br, I) Alkorta, Ibon; Elguero, José New Journal of Chemistry, Vol. 42, Issue 16 https://doi.org/10.1039/c8nj01879k	journal	January 2018
Remarkable long-term stability of nanoconfined metal–halide perovskite crystals against degradation and polymorph transitions Kong, Xiaoqing; Shayan, Kamran; Lee, Sangchul Nanoscale, Vol. 10, Issue 17 https://doi.org/10.1039/c8nr01352g	journal	January 2018
Investigation of high contrast and reversible luminescence thermochromism of the quantum confined Cs ₄ PbBr ₆ perovskite solid Choi, Jin Woo; Cho, Namchul; Woo, Hee Chul Nanoscale, Vol. 11, Issue 12 https://doi.org/10.1039/c8nr10223f	journal	January 2019
Liquid water-induced growth of the 1D morphology of CH ₃ NH ₃ PbI ₃ hybrid perovskites Bonadio, A.; de Oliveira, L. S.; Polo, A. S. CrystEngComm, Vol. 21, Issue 48 https://doi.org/10.1039/c9ce01275c	journal	January 2019
Edge functionalized graphene nanoribbons with tunable band edges for carrier transport interlayers in organic–inorganic perovskite solar cells Kim, Eun Mi; Javaid, Saqib; Park, Jong Hyeok Physical Chemistry Chemical Physics, Vol. 22, Issue 5 https://doi.org/10.1039/c9cp06430c	journal	January 2020
Phase transition in the extreme: a cubic-to-triclinic symmetry change in dielectrically switchable cyanide perovskites Trzebiatowska, Monika; Gągor, Anna; Macalik, Lucyna Dalton Transactions, Vol. 48, Issue 42 https://doi.org/10.1039/c9dt03250a	journal	January 2019
Additive-assisted synthesis and optoelectronic properties of (CH ₃ NH ₃ ) ₄ Bi ₆ I ₂₂ Sharma, Manila; Yangui, Aymen; Lusson, Alain Inorganic Chemistry Frontiers, Vol. 7, Issue 7 https://doi.org/10.1039/c9qi01574d	journal	January 2020
Room temperature crystal structure and high temperature structural and magnetic phase transitions in Sr(Fe _0.5 Nb _0.5 )O ₃ ceramic Kumar, Sushil; Singh, Akhilesh Kumar Journal of Applied Physics, Vol. 125, Issue 17 https://doi.org/10.1063/1.5091551	journal	May 2019
Size and temperature dependence of photoluminescence of hybrid perovskite nanocrystals Naghadeh, Sara Bonabi; Sarang, Som; Brewer, Amanda The Journal of Chemical Physics, Vol. 151, Issue 15 https://doi.org/10.1063/1.5124025	journal	October 2019
Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution Rathnayake, P. V. G. M.; Bernardi, Stefano; Widmer-Cooper, Asaph The Journal of Chemical Physics, Vol. 152, Issue 2 https://doi.org/10.1063/1.5131790	journal	January 2020
Thermal stability of mobility in methylammonium lead iodide Hong, Min Ji; Svadlenak, Scott R.; Goulas, Konstantinos A. Journal of Physics: Materials, Vol. 3, Issue 1 https://doi.org/10.1088/2515-7639/ab442e	journal	November 2019
Ferroic multipolar order and disorder in cyanoelpasolite molecular perovskites 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 https://doi.org/10.1098/rsta.2018.0219	journal	May 2019
Free-electron effects on the optical absorption of the hybrid perovskite ${CH}_{3} {NH}_{3} {PbI}_{3}$ from first principles Leveillee, Joshua; Schleife, André Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/physrevb.100.035205	journal	July 2019
Investigating temperature-induced structural changes of lead halide perovskites by in situ X-ray powder diffraction Caliandro, Rocco; Altamura, Davide; Belviso, Benny Danilo Journal of Applied Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/s160057671901166x	journal	September 2019
An algebraic approach to cooperative rotations in networks of interconnected rigid units Campbell, Branton; Howard, Christopher J.; Averett, Tyler B. Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 5 https://doi.org/10.1107/s2053273318009713	journal	August 2018
Emerging Characterizing Techniques in the Fine Structure Observation of Metal Halide Perovskite Crystal Shen, Kongchao; Hu, Jinping; Liang, Zhaofeng Crystals, Vol. 8, Issue 6 https://doi.org/10.3390/cryst8060232	journal	May 2018
Interfacial Residual Stress Relaxation in Perovskite Solar Cells with Improved Stability Wang, Hao; Zhu, Cheng; Liu, Lang Advanced Materials, Vol. 31, Issue 48 https://doi.org/10.1002/adma.201904408	journal	October 2019
Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices Guo, Peijun; Mannodi-Kanakkithodi, Arun; Gong, Jue Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08363-2	journal	January 2019
Switchable dielectric phase transition behaviors in two organic–inorganic copper( ii ) halides with distinct coordination geometries Mei, Ying-Xuan; Hua, Xiu-Ni; Gao, Ji-Xing CrystEngComm, Vol. 20, Issue 40 https://doi.org/10.1039/c8ce01263f	journal	January 2018
Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells Kar, M.; Körzdörfer, T. The Journal of Chemical Physics, Vol. 149, Issue 21 https://doi.org/10.1063/1.5037535	journal	December 2018
Structure-controlled optical thermoresponse in Ruddlesden-Popper layered perovskites Cortecchia, D.; Neutzner, S.; Yin, J. APL Materials, Vol. 6, Issue 11 https://doi.org/10.1063/1.5045782	journal	November 2018
Microscopic calculation of the optical properties and intrinsic losses in the methylammonium lead iodide perovskite system Bannow, Lars C.; Hader, Jörg; Moloney, Jerome V. APL Materials, Vol. 7, Issue 1 https://doi.org/10.1063/1.5078791	journal	January 2019
A new long-range sub-structure found in the tetragonal phase of CH ₃ NH ₃ PbI ₃ single crystals Jacques, V. L. R.; Gallo-Frantz, A.; Tejeda, A. Journal of Physics D: Applied Physics, Vol. 52, Issue 31 https://doi.org/10.1088/1361-6463/ab202e	journal	May 2019
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference Jinnouchi, Ryosuke; Lahnsteiner, Jonathan; Karsai, Ferenc Physical Review Letters, Vol. 122, Issue 22 https://doi.org/10.1103/PhysRevLett.122.225701	journal	June 2019
Tracking Structural Phase Transitions in Lead‐Halide Perovskites by Means of Thermal Expansion Keshavarz, Masoumeh; Ottesen, Martin; Wiedmann, Steffen Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-04498	text	January 2019
Perovskites-Based Solar Cells: A Review of Recent Progress, Materials and Processing Methods Shi, Zhengqi; Jayatissa, Ahalapitiya Materials, Vol. 11, Issue 5 https://doi.org/10.3390/ma11050729	journal	May 2018
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe Columbia University https://doi.org/10.7916/d8sr0bbc	text	January 2017
Room‐Temperature Cubic Phase Crystallization and High Stability of Vacuum‐Deposited Methylammonium Lead Triiodide Thin Films for High‐Efficiency Solar Cells Palazon, Francisco; Pérez‐del‐Rey, Daniel; Dänekamp, Benedikt Advanced Materials, Vol. 31, Issue 39 https://doi.org/10.1002/adma.201902692	journal	August 2019
Efficient and Stable Inorganic Perovskite Solar Cells Manufactured by Pulsed Flash Infrared Annealing Sanchez, Sandy; Christoph, Neururer; Grobety, Bernard Advanced Energy Materials, Vol. 8, Issue 30 https://doi.org/10.1002/aenm.201802060	journal	September 2018
Atomic‐Resolution Imaging of Halide Perovskites Using Electron Microscopy Song, Kepeng; Liu, Lingmei; Zhang, Daliang Advanced Energy Materials, Vol. 10, Issue 26 https://doi.org/10.1002/aenm.201904006	journal	February 2020
Crystal reorientation in methylammonium lead iodide perovskite thin film with thermal annealing Kavadiya, Shalinee; Strzalka, Joseph; Niedzwiedzki, Dariusz M. Journal of Materials Chemistry A, Vol. 7, Issue 20 https://doi.org/10.1039/c9ta02358e	journal	January 2019
Non-Perovskite Hybrid Material, Imidazolium Lead Iodide, with Enhanced Stability Seth, Charu; Khushalani, Deepa ChemNanoMat, Vol. 5, Issue 1 https://doi.org/10.1002/cnma.201800375	journal	October 2018
Growth, characterization, and thin film transistor application of CH ₃ NH ₃ PbI ₃ perovskite on polymeric gate dielectric layers Ngai, Jenner H. L.; Ho, Johnny K. W.; Chan, Rocky K. H. RSC Adv., Vol. 7, Issue 78 https://doi.org/10.1039/c7ra08699g	journal	January 2017
Structural fluctuations cause spin-split states in tetragonal (CH ₃ NH ₃ )PbI ₃ as evidenced by the circular photogalvanic effect Niesner, Daniel; Hauck, Martin; Shrestha, Shreetu Proceedings of the National Academy of Sciences, Vol. 115, Issue 38 https://doi.org/10.1073/pnas.1805422115	journal	September 2018
Effect of annealing temperature on the phase transition, band gap and thermoelectric properties of Cu ₂ SnSe ₃ Siyar, Muhammad; Cho, Jun-Young; Youn, Yong Journal of Materials Chemistry C, Vol. 6, Issue 7 https://doi.org/10.1039/c7tc05180h	journal	January 2018
Efficient perovskite solar cells fabricated by manganese cations incorporated in hybrid perovskites Liu, Wei; Chu, Liang; Liu, Nanjing Journal of Materials Chemistry C, Vol. 7, Issue 38 https://doi.org/10.1039/c9tc03375k	journal	January 2019
Structural dynamics in hybrid halide perovskites: Bulk Rashba splitting, spin texture, and carrier localization Zheng, Chao; Yu, Shidong; Rubel, Oleg arXiv https://doi.org/10.48550/arxiv.1810.00275	text	January 2018
Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on-the-fly with Bayesian inference Jinnouchi, Ryosuke; Lahnsteiner, Jonathan; Karsai, Ferenc arXiv https://doi.org/10.48550/arxiv.1903.09613	text	January 2019
Understanding the Instability of the Halide Perovskite CsPbI$_3$ through Temperature-Dependent Structural Analysis Straus, Daniel B.; Guo, Shu; Abeykoon, Milinda arXiv https://doi.org/10.48550/arxiv.2002.10912	text	January 2020
Perovskite synthesis, properties and their related biochemical and industrial application Assirey, Eman Abdul Rahman Saudi Pharmaceutical Journal, Vol. 27, Issue 6 https://doi.org/10.1016/j.jsps.2019.05.003	journal	September 2019
The Relation between Rotational Dynamics of the Organic Cation and Phase Transitions in Hybrid Halide Perovskites Maheshwari, Sudeep; Fridriksson, Magnus B.; Seal, Sayan The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b02736	journal	May 2019
Unraveling the Water Degradation Mechanism of CH ₃ NH ₃ PbI ₃ Zheng, Chao; Rubel, Oleg The Journal of Physical Chemistry C, Vol. 123, Issue 32 https://doi.org/10.1021/acs.jpcc.9b05516	journal	July 2019
Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide Gold-Parker, Aryeh; Gehring, Peter M.; Skelton, Jonathan M. Proceedings of the National Academy of Sciences, Vol. 115, Issue 47 https://doi.org/10.1073/pnas.1812227115	journal	November 2018

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36 MATERIALS SCIENCE

CCDC 1509007: Experimental Crystal Structure Determination: MAPBTI27 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead] Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7n5 The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509008: Experimental Crystal Structure Determination: MAPBTI28 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead] Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7p6 The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509010: Experimental Crystal Structure Determination: MAPBTI30 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead] Space Group: P n m a (62), Cell: a 8.81155(6)Å b 12.58714(9)Å c 8.55975(6)Å, α 90° β 90° γ 90° Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7r8 The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509011: Experimental Crystal Structure Determination: MAPBTI31 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead] Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7s9 The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509012: Experimental Crystal Structure Determination: MAPBTI32 : catena-[hexadeuteromethylammonium tris(μ-iodo)-lead] Whitfield, P.; Herron, N.; Guise, W. https://doi.org/10.5517/ccdc.csd.cc1mn7tb The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509013: Experimental Crystal Structure Determination: MAPBTI33 : catena-[methyltrideuteroammonium tris(μ-iodo)-lead] Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7vc The current record is supplemented by this dataset	dataset	October 2016
CCDC 1509009: Experimental Crystal Structure Determination: MAPBTI29 : catena-[trideuteromethylammonium tris(μ-iodo)-lead] Whitfield, P. S.; Herron, N.; Guise, W. E. https://doi.org/10.5517/ccdc.csd.cc1mn7q7 The current record is supplemented by this dataset	dataset	October 2016