Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture
Abstract
Controlling the microstructure of hybrid halide perovskite thin films is essential for optimizing their performance in optoelectronic devices. It is well established that the strain state of the perovskite layer affects its stability. Likewise, the orientation of the perovskite lattice is a determining parameter as these materials have shown pronounced anisotropies in their physical and mechanical properties. In this work, the authors focus on the understanding of the mechanisms that govern the strain and texture observed in MAPbI3 thin films deposited on various oxide substrates. A thorough study of the evolution of the strain of the perovskite layer upon cooling down to room temperature from the crystallization temperature (100 °C) shows an essentially relaxed behavior of the perovskite layers. This result contradicts the commonly accepted hypothesis according to which MAPbI3 layers synthesized above ambient temperature are strained due to the large mismatch in the thermal expansion coefficients of the perovskite and its substrate. The texture in MAPbI3 layers is investigated by means of synchrotron full-field diffraction X-ray microscopy. This technique allows the direct observation of the [hh0] and [00l]-oriented domains at the origin of the observed textures, demonstrating both their twin and ferroelastic nature. The stability of the different domainmore »
- Authors:
-
[1]
- Univ. of Grenoble Alpes, Grenoble (France)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Universidad de Antioquia UdeA, Medellin (Colombia); Univ. of Grenoble Alpes, Grenoble (France)
- Univ. of Versailles Saint-Quentin-en-Yvelines (France); Univ. Paris-Saclay, Gif-sur-Yvette (France)
- European Synchrotron Radiation Facility (ESRF), Grenoble (France)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); French Research Agency (ANR)
- OSTI Identifier:
- 1897206
- Grant/Contract Number:
- AC02-06CH11357; ANR-15-CE05-0023-01; PERSIL ANR-16-CE05-0019-02; ANR-10-LABX-51-01
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Energy Materials
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 19; Journal ID: ISSN 1614-6832
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; halide perovskites; microstructure; strain; synchrotron; texture; thin layers; X-ray diffraction
Citation Formats
Medjahed, Asma A., Zhou, Tao, Alvarez Quiceno, Juan Camilo, Dally, Pia, Pochet, Pascal, Schülli, Tobias U., Djurado, David, Reiss, Peter, and Pouget, Stéphanie. Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture. United States: N. p., 2022.
Web. doi:10.1002/aenm.202103627.
Medjahed, Asma A., Zhou, Tao, Alvarez Quiceno, Juan Camilo, Dally, Pia, Pochet, Pascal, Schülli, Tobias U., Djurado, David, Reiss, Peter, & Pouget, Stéphanie. Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture. United States. https://doi.org/10.1002/aenm.202103627
Medjahed, Asma A., Zhou, Tao, Alvarez Quiceno, Juan Camilo, Dally, Pia, Pochet, Pascal, Schülli, Tobias U., Djurado, David, Reiss, Peter, and Pouget, Stéphanie. Sat .
"Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture". United States. https://doi.org/10.1002/aenm.202103627. https://www.osti.gov/servlets/purl/1897206.
@article{osti_1897206,
title = {Microstructure of Methylammonium Lead iodide Perovskite Thin Films: A Comprehensive Study of the Strain and Texture},
author = {Medjahed, Asma A. and Zhou, Tao and Alvarez Quiceno, Juan Camilo and Dally, Pia and Pochet, Pascal and Schülli, Tobias U. and Djurado, David and Reiss, Peter and Pouget, Stéphanie},
abstractNote = {Controlling the microstructure of hybrid halide perovskite thin films is essential for optimizing their performance in optoelectronic devices. It is well established that the strain state of the perovskite layer affects its stability. Likewise, the orientation of the perovskite lattice is a determining parameter as these materials have shown pronounced anisotropies in their physical and mechanical properties. In this work, the authors focus on the understanding of the mechanisms that govern the strain and texture observed in MAPbI3 thin films deposited on various oxide substrates. A thorough study of the evolution of the strain of the perovskite layer upon cooling down to room temperature from the crystallization temperature (100 °C) shows an essentially relaxed behavior of the perovskite layers. This result contradicts the commonly accepted hypothesis according to which MAPbI3 layers synthesized above ambient temperature are strained due to the large mismatch in the thermal expansion coefficients of the perovskite and its substrate. The texture in MAPbI3 layers is investigated by means of synchrotron full-field diffraction X-ray microscopy. This technique allows the direct observation of the [hh0] and [00l]-oriented domains at the origin of the observed textures, demonstrating both their twin and ferroelastic nature. The stability of the different domain orientations is investigated by DFT calculations, illustrating the determining role of the chemical environment at the film-substrate interface. PbI2- terminated surfaces are found to favor the [hh0] orientations while for MAI-terminated ones, both [hh0] and [00l] domains are equally stabilized. The different results constitute an important step of clarification and understanding from the perspective of controlling the microstructure of perovskite layers.},
doi = {10.1002/aenm.202103627},
journal = {Advanced Energy Materials},
number = 19,
volume = 12,
place = {United States},
year = {Sat Feb 26 00:00:00 EST 2022},
month = {Sat Feb 26 00:00:00 EST 2022}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Mechanical properties of hybrid organic-inorganic CH 3 NH 3 BX 3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers
journal, August 2014
- Feng, Jing
- APL Materials, Vol. 2, Issue 8
Strained hybrid perovskite thin films and their impact on the intrinsic stability of perovskite solar cells
journal, November 2017
- Zhao, Jingjing; Deng, Yehao; Wei, Haotong
- Science Advances, Vol. 3, Issue 11
Strain Engineering of Metal Halide Perovskites on Coupling Anisotropic Behaviors
journal, October 2020
- Jiao, Yinan; Yi, Shenghui; Wang, Hanwen
- Advanced Functional Materials, Vol. 31, Issue 4
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Effect of perovskite precursor ratios and solvents volume on the efficiency of MAPbI3-xClx mixed halide perovskite solar cells
journal, April 2020
- Mehdi, Hanadi; Mhamdi, Asya; Bouazizi, Abdelaziz
- Materials Science in Semiconductor Processing, Vol. 109
Improve the crystallinity and morphology of perovskite films by suppressing the formation of intermediate phase of CH3NH3PbCl3
journal, May 2019
- Zhang, Kaicheng; Zhao, Yuhan; Duan, Ruomeng
- Organic Electronics, Vol. 68
Anisotropic In Situ Strain‐Engineered Halide Perovskites for High Mechanical Flexibility
journal, October 2020
- Kim, Da Bin; Lee, Jung Won; Cho, Yong Soo
- Advanced Functional Materials, Vol. 31, Issue 4
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide
journal, October 2016
- Whitfield, P. S.; Herron, N.; Guise, W. E.
- Scientific Reports, Vol. 6, Issue 1
Ultralow Thermal Conductivity and Ultrahigh Thermal Expansion of Single-Crystal Organic–Inorganic Hybrid Perovskite CH 3 NH 3 PbX 3 (X = Cl, Br, I)
journal, June 2018
- Ge, Chunyu; Hu, Mingyu; Wu, Peng
- The Journal of Physical Chemistry C, Vol. 122, Issue 28
Full-field X-ray diffraction microscopy using polymeric compound refractive lenses
journal, November 2014
- Hilhorst, J.; Marschall, F.; Tran Thi, T. N.
- Journal of Applied Crystallography, Vol. 47, Issue 6
Engineering Stress in Perovskite Solar Cells to Improve Stability
journal, September 2018
- Rolston, Nicholas; Bush, Kevin A.; Printz, Adam D.
- Advanced Energy Materials, Vol. 8, Issue 29
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
journal, March 2016
- Saparov, Bayrammurad; Mitzi, David B.
- Chemical Reviews, Vol. 116, Issue 7
Strain-relaxation in thin films on substrates
journal, February 1974
- Gangulee, A.
- Acta Metallurgica, Vol. 22, Issue 2
Unraveling the Formation Mechanism and Ferroelastic Behavior of MAPbI 3 Perovskite Thin Films Prepared in the Presence of Chloride
journal, March 2020
- Medjahed, Asma Aicha; Dally, Pia; Zhou, Tao
- Chemistry of Materials, Vol. 32, Issue 8
Erratum: “Possible Species of “Ferroelastic” Crystals and of Simultaneously Ferroelectric and Ferroelastic Crystals”
journal, November 1969
- Aizu, Kêitsiro
- Journal of the Physical Society of Japan, Vol. 27, Issue 5
Microstructures of Organometal Trihalide Perovskites for Solar Cells: Their Evolution from Solutions and Characterization
journal, November 2015
- Zhou, Yuanyuan; Game, Onkar S.; Pang, Shuping
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 23
Synthetic Approaches for Halide Perovskite Thin Films
journal, November 2018
- Dunlap-Shohl, Wiley A.; Zhou, Yuanyuan; Padture, Nitin P.
- Chemical Reviews, Vol. 119, Issue 5
Anisotropic optoelectronic performances on (112) and (100) lattice plane of perovskite MAPbI3 single crystal
journal, January 2018
- Ding, Jianxu; Du, Songjie; Cheng, Xiaohua
- Materials Chemistry and Physics, Vol. 204
Recent progress in fundamental understanding of halide perovskite semiconductors
journal, December 2019
- Wang, Kai; Yang, Dong; Wu, Congcong
- Progress in Materials Science, Vol. 106
Role of Chloride in the Morphological Evolution of Organo-Lead Halide Perovskite Thin Films
journal, October 2014
- Williams, Spencer T.; Zuo, Fan; Chueh, Chu-Chen
- ACS Nano, Vol. 8, Issue 10
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells
journal, July 2014
- Jeon, Nam Joong; Noh, Jun Hong; Kim, Young Chan
- Nature Materials, Vol. 13, Issue 9, p. 897-903
The underappreciated lone pair in halide perovskites underpins their unusual properties
journal, June 2020
- Fabini, Douglas H.; Seshadri, Ram; Kanatzidis, Mercouri G.
- MRS Bulletin, Vol. 45, Issue 6
Exceptional elastic anisotropy of hybrid organic-inorganic perovskite CH 3 NH 3 PbBr 3 measured by laser ultrasonic technique
journal, July 2016
- Lomonosov, Alexey M.; Yan, Xiaoliang; Sheng, Chuanxiang
- physica status solidi (RRL) - Rapid Research Letters, Vol. 10, Issue 8
Strain analysis and engineering in halide perovskite photovoltaics
journal, September 2021
- Liu, Dongtao; Luo, Deying; Iqbal, Affan N.
- Nature Materials, Vol. 20, Issue 10
Directional Negative Thermal Expansion and Large Poisson Ratio in CH 3 NH 3 PbI 3 Perovskite Revealed by Strong Coherent Shear Phonon Generation
journal, May 2018
- Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 12
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
journal, July 2013
- Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G.
- Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038
Elastic properties of perovskite ATiO3 (A = Be, Mg, Ca, Sr, and Ba) and PbBO3 (B = Ti, Zr, and Hf): First principles calculations
journal, May 2015
- Pandech, Narasak; Sarasamak, Kanoknan; Limpijumnong, Sukit
- Journal of Applied Physics, Vol. 117, Issue 17
Light‐Ferroic Interaction in Hybrid Organic–Inorganic Perovskites
journal, September 2019
- Liu, Yongtao; Ievlev, Anton V.; Collins, Liam
- Advanced Optical Materials, Vol. 7, Issue 23
Decisive Structural and Functional Characterization of Halide Perovskites with Synchrotron
journal, February 2020
- Zhou, Yuanyuan; Zhou, Hua; Deng, Junjing
- Matter, Vol. 2, Issue 2
A Fast Deposition-Crystallization Procedure for Highly Efficient Lead Iodide Perovskite Thin-Film Solar Cells
journal, July 2014
- Xiao, Manda; Huang, Fuzhi; Huang, Wenchao
- Angewandte Chemie, Vol. 126, Issue 37
Crystal Structure Evolution and Notable Thermal Expansion in Hybrid Perovskites Formamidinium Tin Iodide and Formamidinium Lead Bromide
journal, October 2017
- Schueller, Emily C.; Laurita, Geneva; Fabini, Douglas H.
- Inorganic Chemistry, Vol. 57, Issue 2
Atomic-scale microstructure of metal halide perovskite
journal, October 2020
- Rothmann, Mathias Uller; Kim, Judy S.; Borchert, Juliane
- Science, Vol. 370, Issue 6516
X-ray stability and degradation mechanism of lead halide perovskites and lead halides
journal, January 2021
- Svanström, Sebastian; García Fernández, Alberto; Sloboda, Tamara
- Physical Chemistry Chemical Physics, Vol. 23, Issue 21
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Ferroelastic Fingerprints in Methylammonium Lead Iodide Perovskite
journal, January 2016
- Hermes, Ilka M.; Bretschneider, Simon A.; Bergmann, Victor W.
- The Journal of Physical Chemistry C, Vol. 120, Issue 10
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
journal, October 2013
- Stranks, S. D.; Eperon, G. E.; Grancini, G.
- Science, Vol. 342, Issue 6156, p. 341-344
Sources of Pb(0) artefacts during XPS analysis of lead halide perovskites
journal, September 2019
- McGettrick, James D.; Hooper, Katherine; Pockett, Adam
- Materials Letters, Vol. 251
Regulating strain in perovskite thin films through charge-transport layers
journal, March 2020
- Xue, Ding-Jiang; Hou, Yi; Liu, Shun-Chang
- Nature Communications, Vol. 11, Issue 1
Ferroelastic Hysteresis in Thin Films of Methylammonium Lead Iodide
journal, December 2020
- Kennard, Rhys M.; Dahlman, Clayton J.; DeCrescent, Ryan A.
- Chemistry of Materials, Vol. 33, Issue 1
Transition from the Tetragonal to Cubic Phase of Organohalide Perovskite: The Role of Chlorine in Crystal Formation of CH 3 NH 3 PbI 3 on TiO 2 Substrates
journal, October 2015
- Wang, Qiong; Lyu, Miaoqiang; Zhang, Meng
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 21
La ferroélasticité
journal, July 1974
- Toledano, Jean-Claude
- Annales Des Télécommunications, Vol. 29, Issue 7-8
Correlating Crystallographic Orientation and Ferroic Properties of Twin Domains in Metal Halide Perovskites
journal, March 2021
- Liu, Yongtao; Trimby, Patrick; Collins, Liam
- ACS Nano, Vol. 15, Issue 4
Twinning in MAPbI3 at room temperature uncovered through Laue neutron diffraction
journal, October 2020
- Breternitz, Joachim; Tovar, Michael; Schorr, Susan
- Scientific Reports, Vol. 10, Issue 1
Elusive Presence of Chloride in Mixed Halide Perovskite Solar Cells
journal, September 2014
- Colella, Silvia; Mosconi, Edoardo; Pellegrino, Giovanna
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 20
Determination of the miscibility gap in the solid solutions series of methylammonium lead iodide/chloride
journal, August 2018
- Franz, Alexandra; Többens, Daniel M.; Steckhan, Julia
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 74, Issue 5
Direct Evidence of Chlorine-Induced Preferential Crystalline Orientation in Methylammonium Lead Iodide Perovskites Grown on TiO2
journal, March 2017
- Bouchard, Mathilde; Hilhorst, Jan; Pouget, Stéphanie
- The Journal of Physical Chemistry C, Vol. 121, Issue 14
Lattice Tilt Mapping using Full Field Diffraction X-Ray Microscopy at ID01 ESRF
journal, August 2018
- Zhou, Tao; Stankevic, Tomas; Troian, Andrea
- Microscopy and Microanalysis, Vol. 24, Issue S2
The crystal anisotropy effect of MAPbI3 perovskite on optoelectronic devices
journal, September 2020
- Zhao, Peng; Su, Jie; Lin, Zhenhua
- Materials Today Energy, Vol. 17
Determination of Thermal Expansion Coefficients and Locating the Temperature-Induced Phase Transition in Methylammonium Lead Perovskites Using X-ray Diffraction
journal, October 2015
- Jacobsson, T. Jesper; Schwan, L. Josef; Ottosson, Mikael
- Inorganic Chemistry, Vol. 54, Issue 22
Direct observation of intrinsic twin domains in tetragonal CH3NH3PbI3
journal, February 2017
- Rothmann, Mathias Uller; Li, Wei; Zhu, Ye
- Nature Communications, Vol. 8, Issue 1
CH 3 NH 3 PbI 3 perovskites: Ferroelasticity revealed
journal, April 2017
- Strelcov, Evgheni; Dong, Qingfeng; Li, Tao
- Science Advances, Vol. 3, Issue 4
Effects of X-rays on Perovskite Solar Cells
journal, July 2020
- Stuckelberger, Michael E.; Nietzold, Tara; West, Bradley M.
- The Journal of Physical Chemistry C, Vol. 124, Issue 33