Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline; Pedesseau, Laurent; Jancu, Jean-Marc; Bonnassieux, Yvan; Katan, Claudine; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Even, Jacky

doi:10.1021/acsnano.8b00267

Title: Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

Journal Article · 21 March 2018 · ACS Nano

DOI: https://doi.org/10.1021/acsnano.8b00267 · OSTI ID:1436785

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^[3]; Jancu, Jean-Marc ^[3]; Bonnassieux, Yvan ^[1];

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Ecole Polytechnique, Palaiseau (France); Universite Paris-Saclay, Palaiseau (France)
Universite Paris-Saclay, Gif sur Yvette (France)
Univ. Rennes (France)
Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)

Hybrid organic–inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI₃, whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI₃ can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI₃ (γ, δ, β) and show that avoiding the order–disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin–orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (US). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0012541; AC02-06CH11357

OSTI ID:: 1436785

Alternate ID(s):: OSTI ID: 23044018

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 4 Vol. 12; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Low-energy paths for octahedral tilting in inorganic halide perovskites Klarbring, Johan Physical Review B, Vol. 99, Issue 10 https://doi.org/10.1103/physrevb.99.104105	journal	March 2019
Li dopant induces moisture sensitive phase degradation of an all-inorganic CsPbI ₂ Br perovskite Li, Yihui; Wang, Yong; Zhang, Taiyang Chemical Communications, Vol. 54, Issue 70 https://doi.org/10.1039/c8cc05444d	journal	January 2018
Modeling the contribution of point defects to the Raman spectrum of crystalline materials Roma, Guido Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 7 https://doi.org/10.1088/1361-651x/ab2962	journal	July 2019
Publisher Correction: All-inorganic cesium lead iodide perovskite solar cells with stabilized efficiency beyond 15% Wang, Kang; Jin, Zhiwen; Liang, Lei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07485-3	journal	November 2018
Stabilizing the black phase of cesium lead halide inorganic perovskite for efficient solar cells Ye, Qiufeng; Zhao, Yang; Mu, Shaiqiang Science China Chemistry, Vol. 62, Issue 7 https://doi.org/10.1007/s11426-019-9504-x	journal	June 2019
Recent progress of inorganic perovskite solar cells Tai, Qidong; Tang, Kai-Chi; Yan, Feng Energy & Environmental Science, Vol. 12, Issue 8 https://doi.org/10.1039/c9ee01479a	journal	January 2019
Thermodynamically stabilized β-CsPbI ₃ –based perovskite solar cells with efficiencies >18% Wang, Yong; Dar, M. Ibrahim; Ono, Luis K. Science, Vol. 365, Issue 6453 https://doi.org/10.1126/science.aav8680	journal	August 2019
Improved phase stability of γ-CsPbI ₃ perovskite nanocrystals using the interface effect using iodine modified graphene oxide Zhang, Qi; Zhou, Yangying; Wei, Yaxuan Journal of Materials Chemistry C, Vol. 8, Issue 7 https://doi.org/10.1039/c9tc06465f	journal	January 2020
Band engineering at the interface of all-inorganic CsPbI ₂ Br solar cells Zhuang, Jing; Wei, Yuanzhi; Luan, Yigang Nanoscale, Vol. 11, Issue 31 https://doi.org/10.1039/c9nr03638e	journal	January 2019
The humidity-insensitive fabrication of efficient CsPbI ₃ solar cells in ambient air Liang, Lei; Li, Zhizai; Zhou, Faguang Journal of Materials Chemistry A, Vol. 7, Issue 47 https://doi.org/10.1039/c9ta10597b	journal	January 2019
Dynamic shortening of disorder potentials in anharmonic halide perovskites Gehrmann, Christian; Egger, David A. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11087-y	journal	July 2019
Understanding the Instability of the Halide Perovskite CsPbI ₃ through Temperature‐Dependent Structural Analysis Straus, Daniel B.; Guo, Shu; Abeykoon, AM Milinda Advanced Materials, Vol. 32, Issue 32 https://doi.org/10.1002/adma.202001069	journal	July 2020
Preparation of Tortuous 3D γ‐CsPbI ₃ Films at Low Temperature by CaI ₂ as Dopant for Highly Efficient Perovskite Solar Cells Zhao, Hang; Xu, Jia; Zhou, Shijie Advanced Functional Materials, Vol. 30, Issue 25 https://doi.org/10.1002/adfm.202003401	journal	June 2020
Low Temperature Synthesis of Stable γ‐CsPbI ₃ Perovskite Layers for Solar Cells Obtained by High Throughput Experimentation Becker, Pascal; Márquez, José A.; Just, Justus Advanced Energy Materials, Vol. 9, Issue 22 https://doi.org/10.1002/aenm.201900555	journal	April 2019
Pathways toward high-performance inorganic perovskite solar cells: challenges and strategies Li, Bo; Fu, Lin; Li, Shuang Journal of Materials Chemistry A, Vol. 7, Issue 36 https://doi.org/10.1039/c9ta04114a	journal	January 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
Unique characteristics of 2D Ruddlesden–Popper (2DRP) perovskite for future photovoltaic application Zheng, Yiting; Niu, Tingting; Ran, Xueqin Journal of Materials Chemistry A, Vol. 7, Issue 23 https://doi.org/10.1039/c9ta03217g	journal	January 2019
Managing Energy Loss in Inorganic Lead Halide Perovskites Solar Cells Liu, Chongming; Zeng, Qingsen; Yang, Bai Advanced Materials Interfaces, Vol. 6, Issue 22 https://doi.org/10.1002/admi.201901136	journal	September 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
Soft Template‐Controlled Growth of High‐Quality CsPbI ₃ Films for Efficient and Stable Solar Cells Liu, Cheng; Yang, Yi; Xia, Xin Advanced Energy Materials, Vol. 10, Issue 9 https://doi.org/10.1002/aenm.201903751	journal	January 2020
Rational Core–Shell Design of Open Air Low Temperature In Situ Processable CsPbI ₃ Quasi‐Nanocrystals for Stabilized p‐i‐n Solar Cells Xi, Jun; Piao, Chengcheng; Byeon, Junseop Advanced Energy Materials, Vol. 9, Issue 31 https://doi.org/10.1002/aenm.201901787	journal	July 2019
All‐Inorganic CsPbX ₃ Perovskite Solar Cells: Progress and Prospects Zhang, Jingru; Hodes, Gary; Jin, Zhiwen Angewandte Chemie International Edition, Vol. 58, Issue 44 https://doi.org/10.1002/anie.201901081	journal	August 2019
Preparation of Tortuous 3D γ‐CsPbI ₃ Films at Low Temperature by CaI ₂ as Dopant for Highly Efficient Perovskite Solar Cells Zhao, Hang; Xu, Jia; Zhou, Shijie Advanced Functional Materials https://doi.org/10.1002/adfm.201808986	journal	May 2019
Postsynthesis Mn-doping in CsPbI ₃ nanocrystals to stabilize the black perovskite phase Mir, Wasim J.; Swarnkar, Abhishek; Nag, Angshuman Nanoscale, Vol. 11, Issue 10 https://doi.org/10.1039/c9nr00248k	journal	January 2019
Advances in modelling and simulation of halide perovskites for solar cell applications Yu, Chol-Jun Journal of Physics: Energy, Vol. 1, Issue 2 https://doi.org/10.1088/2515-7655/aaf143	journal	January 2019
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
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
Low-temperature processing of optimally polymer-wrapped α-CsPbI ₃ for self-powered flexible photo-detector application Bansode, Umesh; Rahman, Atikur; Ogale, Satishchandra Journal of Materials Chemistry C, Vol. 7, Issue 23 https://doi.org/10.1039/c9tc01292c	journal	January 2019
All-inorganic cesium lead iodide perovskite solar cells with stabilized efficiency beyond 15% Wang, Kang; Jin, Zhiwen; Liang, Lei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06915-6	journal	October 2018
Low energy paths for octahedral tilting in inorganic halide perovskites Klarbring, Johan arXiv https://doi.org/10.48550/arxiv.1802.09632	text	January 2018
Multiscale in modelling and validation for solar photovoltaics Abu Hamed, Tareq; Adamovic, Nadja; Aeberhard, Urs EPJ Photovoltaics, Vol. 9 https://doi.org/10.1051/epjpv/2018008	journal	January 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Band structure
Phonons
Chemical structure
Phase transitions
Perovskites
inorganic perovskite solar cells
anharmonicity
cesium
phonons
DFT
SXRD
Rashba

CSD 1872727: Experimental Crystal Structure Determination Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline https://doi.org/10.25505/fiz.icsd.cc20vqk5 The current record is supplemented by this dataset	dataset	January 2018
CSD 1872726: Experimental Crystal Structure Determination Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline https://doi.org/10.25505/fiz.icsd.cc20vqj4 The current record is supplemented by this dataset	dataset	January 2018
CSD 1872725: Experimental Crystal Structure Determination Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline https://doi.org/10.25505/fiz.icsd.cc20vqh3 The current record is supplemented by this dataset	dataset	January 2018