Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3

Ke, Feng; Yan, Jiejuan; Niu, Shanyuan; Wen, Jiajia; Yin, Ketao; Yang, Hong; Wolf, Nathan R.; Tzeng, Yan-Kai; Karunadasa, Hemamala I.; Lee, Young S.; Mao, Wendy L.; Lin, Yu

doi:10.1038/s41467-022-34786-5

Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3

Journal Article · Fri Nov 18 00:00:00 EST 2022 · Nature Communications

DOI:https://doi.org/10.1038/s41467-022-34786-5· OSTI ID:1898951

; Yan, Jiejuan; Niu, Shanyuan; ; ; ; ; Tzeng, Yan-Kai; ; ; ;

Abstract

Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction enhanced by Cs-involved electron redistribution plays a direct and prominent role in the low-temperature electrical transport of compressed CsPbI ₃ and renders Fermi liquid (FL)-like behavior. By compressing δ-CsPbI ₃ to 80 GPa, an insulator-semimetal-metal transition occurs, concomitant with the completion of a slow structural transition from the one-dimensional Pnma (δ) phase to a three-dimensional Pmn 2 ₁ (ε) phase. Deviation from FL behavior is observed upon CsPbI ₃ entering the metallic ε phase, which progressively evolves into a FL-like state at 186 GPa. First-principles density functional theory calculations reveal that the enhanced electron-electron coupling results from the sudden increase of the 5d state occupation in Cs and I atoms. Our study presents a promising strategy of cationic manipulation for tuning the electronic structure and carrier scattering of halide perovskites at high pressure.

View Journal Article

Research Organization:: SLAC; SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC02-76SF00515

OSTI ID:: 1898951

Alternate ID(s):: OSTI ID: 2000753
OSTI ID: 2006560
OSTI ID: 1901298

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 13; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (66)

Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability Liu, Gang; Kong, Lingping; Gong, Jue Advanced Functional Materials, Vol. 27, Issue 3 https://doi.org/10.1002/adfm.201604208	journal	December 2016
Enhanced Structural Stability and Photo Responsiveness of CH ₃ NH ₃ SnI ₃ Perovskite via Pressure-Induced Amorphization and Recrystallization Lü, Xujie; Wang, Yonggang; Stoumpos, Constantinos C. Advanced Materials, Vol. 28, Issue 39 https://doi.org/10.1002/adma.201600771	journal	August 2016
Decompression-Driven Superconductivity Enhancement in In ₂ Se ₃ Ke, Feng; Dong, Haini; Chen, Yabin Advanced Materials, Vol. 29, Issue 34 https://doi.org/10.1002/adma.201701983	journal	July 2017
New Metallic Ordered Phase of Perovskite CsPbI ₃ under Pressure Liang, Yongfu; Huang, Xiaoli; Huang, Yanping Advanced Science, Vol. 6, Issue 14 https://doi.org/10.1002/advs.201900399	journal	May 2019
A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells Myung, Chang Woo; Yun, Jeonghun; Lee, Geunsik Advanced Energy Materials, Vol. 8, Issue 14 https://doi.org/10.1002/aenm.201702898	journal	January 2018
Expanded Analogs of Three‐Dimensional Lead‐Halide Hybrid Perovskites Umeyama, Daiki; Leppert, Linn; Connor, Bridget A. Angewandte Chemie International Edition, Vol. 59, Issue 43 https://doi.org/10.1002/anie.202005012	journal	August 2020
CALYPSO: A method for crystal structure prediction Wang, Yanchao; Lv, Jian; Zhu, Li Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.008	journal	October 2012
High-temperature structural evolution of caesium and rubidium triiodoplumbates Trots, D. M.; Myagkota, S. V. Journal of Physics and Chemistry of Solids, Vol. 69, Issue 10, p. 2520-2526 https://doi.org/10.1016/j.jpcs.2008.05.007	journal	October 2008
Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M. Chemistry of Materials, Vol. 30, Issue 2 https://doi.org/10.1021/acs.chemmater.7b04516	journal	December 2017
Pressure-Induced Phase Changes in Cesium Lead Bromide Perovskite Nanocrystals with and without Ruddlesden–Popper Faults Yesudhas, Sorb; Morrell, Maria V.; Anderson, Matthew J. Chemistry of Materials, Vol. 32, Issue 2 https://doi.org/10.1021/acs.chemmater.9b04157	journal	December 2019
Pressure-Tailored Band Gap Engineering and Structure Evolution of Cubic Cesium Lead Iodide Perovskite Nanocrystals Cao, Ye; Qi, Guangyu; Liu, Chuang The Journal of Physical Chemistry C, Vol. 122, Issue 17 https://doi.org/10.1021/acs.jpcc.8b01673	journal	April 2018
Pressure Response of Photoluminescence in Cesium Lead Iodide Perovskite Nanocrystals Beimborn, J. Curtis; Hall, Leah M. G.; Tongying, Pornthip The Journal of Physical Chemistry C, Vol. 122, Issue 20 https://doi.org/10.1021/acs.jpcc.8b03280	journal	April 2018
Pressure-Induced Structural Evolution and Optical Properties of Metal-Halide Perovskite CsPbCl ₃ Zhang, Long; Wang, Lingrui; Wang, Kai The Journal of Physical Chemistry C, Vol. 122, Issue 27 https://doi.org/10.1021/acs.jpcc.8b05397	journal	June 2018
Pressure-Induced Topological Nontrivial Phase and Tunable Optical Properties in All-Inorganic Halide Perovskites Ying, Yiran; Luo, Xin; Huang, Haitao The Journal of Physical Chemistry C, Vol. 122, Issue 31 https://doi.org/10.1021/acs.jpcc.8b06712	journal	July 2018
Pressure-Induced Polymorphic, Optical, and Electronic Transitions of Formamidinium Lead Iodide Perovskite Wang, Pan; Guan, Jiwen; Galeschuk, Draven T. K. The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b00665	journal	April 2017
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties Jaffe, Adam; Lin, Yu; Beavers, Christine M. ACS Central Science, Vol. 2, Issue 4 https://doi.org/10.1021/acscentsci.6b00055	journal	April 2016
Band Edge Energies and Excitonic Transition Probabilities of Colloidal CsPbX ₃ (X = Cl, Br, I) Perovskite Nanocrystals Ravi, Vikash Kumar; Markad, Ganesh B.; Nag, Angshuman ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00337	journal	September 2016
Halide Perovskites under Pressure: Accessing New Properties through Lattice Compression Jaffe, Adam; Lin, Yu; Karunadasa, Hemamala I. ACS Energy Letters, Vol. 2, Issue 7 https://doi.org/10.1021/acsenergylett.7b00284	journal	June 2017
Bismuth Incorporation Stabilized α-CsPbI ₃ for Fully Inorganic Perovskite Solar Cells Hu, Yanqiang; Bai, Fan; Liu, Xinbang ACS Energy Letters, Vol. 2, Issue 10 https://doi.org/10.1021/acsenergylett.7b00508	journal	September 2017
Monitoring Electron–Phonon Interactions in Lead Halide Perovskites Using Time-Resolved THz Spectroscopy Zhao, Daming; Hu, Hongwei; Haselsberger, Reinhard ACS Nano, Vol. 13, Issue 8 https://doi.org/10.1021/acsnano.9b02049	journal	July 2019
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Pressure-Induced Phase Transformation, Reversible Amorphization, and Anomalous Visible Light Response in Organolead Bromide Perovskite Wang, Yonggang; Lü, Xujie; Yang, Wenge Journal of the American Chemical Society, Vol. 137, Issue 34 https://doi.org/10.1021/jacs.5b06346	journal	August 2015
Pressure-Induced Metallization of the Halide Perovskite (CH ₃ NH ₃ )PbI ₃ Jaffe, Adam; Lin, Yu; Mao, Wendy L. Journal of the American Chemical Society, Vol. 139, Issue 12 https://doi.org/10.1021/jacs.7b01162	journal	March 2017
Kinetically Stable Single Crystals of Perovskite-Phase CsPbI ₃ Straus, Daniel B.; Guo, Shu; Cava, Robert J. Journal of the American Chemical Society, Vol. 141, Issue 29 https://doi.org/10.1021/jacs.9b06055	journal	June 2019
Emergence of Hysteresis and Transient Ferroelectric Response in Organo-Lead Halide Perovskite Solar Cells Chen, Hsin-Wei; Sakai, Nobuya; Ikegami, Masashi The Journal of Physical Chemistry Letters, Vol. 6, Issue 1 https://doi.org/10.1021/jz502429u	journal	December 2014
Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions Mao, H. K.; Xu, J.; Bell, P. M. Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676 https://doi.org/10.1029/JB091iB05p04673	journal	January 1986
Superconductivity near 30 K without copper: the Ba0.6K0.4BiO3 perovskite Cava, R. J.; Batlogg, B.; Krajewski, J. J. Nature, Vol. 332, Issue 6167 https://doi.org/10.1038/332814a0	journal	April 1988
Synthesis, structure and superconductivity in the Ba1−xKxBiO3−y system Hinks, D. G.; Dabrowski, B.; Jorgensen, J. D. Nature, Vol. 333, Issue 6176 https://doi.org/10.1038/333836a0	journal	June 1988
Origin of ferroelectricity in perovskite oxides Cohen, Ronald E. Nature, Vol. 358, Issue 6382 https://doi.org/10.1038/358136a0	journal	July 1992
From quantum matter to high-temperature superconductivity in copper oxides Keimer, B.; Kivelson, S. A.; Norman, M. R. Nature, Vol. 518, Issue 7538 https://doi.org/10.1038/nature14165	journal	February 2015
Steric engineering of metal-halide perovskites with tunable optical band gaps Filip, Marina R.; Eperon, Giles E.; Snaith, Henry J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6757	journal	December 2014
A search model for topological insulators with high-throughput robustness descriptors Yang, Kesong; Setyawan, Wahyu; Wang, Shidong Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3332	journal	May 2012
Heavy-fermion quantum criticality and destruction of the Kondo effect in a nickel oxypnictide Luo, Yongkang; Pourovskii, Leonid; Rowley, S. E. Nature Materials, Vol. 13, Issue 8 https://doi.org/10.1038/nmat3991	journal	May 2014
Bright light-emitting diodes based on organometal halide perovskite Tan, Zhi-Kuang; Moghaddam, Reza Saberi; Lai, May Ling Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.149	journal	August 2014
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3 Yan, Binghai; Jansen, Martin; Felser, Claudia Nature Physics, Vol. 9, Issue 11 https://doi.org/10.1038/nphys2762	journal	September 2013
Transport near a quantum critical point in BaFe2(As1−xPx)2 Analytis, James G.; Kuo, H-H.; McDonald, Ross D. Nature Physics, Vol. 10, Issue 3 https://doi.org/10.1038/nphys2869	journal	January 2014
Quantum criticality in heavy-fermion metals Gegenwart, Philipp; Si, Qimiao; Steglich, Frank Nature Physics, Vol. 4, Issue 3 https://doi.org/10.1038/nphys892	journal	March 2008
An automated predictor for identifying transition states in solids Yin, Ketao; Gao, Pengyue; Shao, Xuecheng npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0286-9	journal	March 2020
Managing grains and interfaces via ligand anchoring enables 22.3%-efficiency inverted perovskite solar cells Zheng, Xiaopeng; Hou, Yi; Bao, Chunxiong Nature Energy, Vol. 5, Issue 2 https://doi.org/10.1038/s41560-019-0538-4	journal	January 2020
Pressure calibration of diamond anvil Raman gauge to 310GPa Akahama, Yuichi; Kawamura, Haruki Journal of Applied Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.2335683	journal	August 2006
Mechanical properties of hybrid organic-inorganic CH ₃ NH ₃ BX ₃ (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers Feng, Jing APL Materials, Vol. 2, Issue 8 https://doi.org/10.1063/1.4885256	journal	August 2014
Fermi liquid behavior of the in-plane resistivity in the pseudogap state of YBa ₂ Cu ₄ O ₈ Proust, Cyril; Vignolle, Baptiste; Levallois, Julien Proceedings of the National Academy of Sciences, Vol. 113, Issue 48 https://doi.org/10.1073/pnas.1602709113	journal	November 2016
Tetragonal CH ₃ NH ₃ PbI ₃ is ferroelectric Rakita, Yevgeny; Bar-Elli, Omri; Meirzadeh, Elena Proceedings of the National Academy of Sciences, Vol. 114, Issue 28 https://doi.org/10.1073/pnas.1702429114	journal	June 2017
Ultralow thermal conductivity in all-inorganic halide perovskites Lee, Woochul; Li, Huashan; Wong, Andrew B. Proceedings of the National Academy of Sciences, Vol. 114, Issue 33 https://doi.org/10.1073/pnas.1711744114	journal	July 2017
Disorder-driven non-Fermi liquid behaviour of correlated electrons Miranda, E.; Dobrosavljević, V. Reports on Progress in Physics, Vol. 68, Issue 10 https://doi.org/10.1088/0034-4885/68/10/R02	journal	August 2005
Materials discovery via CALYPSO methodology Wang, Yanchao; Lv, Jian; Zhu, Li Journal of Physics: Condensed Matter, Vol. 27, Issue 20 https://doi.org/10.1088/0953-8984/27/20/203203	journal	April 2015
Nature of the band gap of halide perovskites ABX ₃ ( A = CH ₃ NH ₃ , Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations Yuan, Ye; Xu, Run; Xu, Hai-Tao Chinese Physics B, Vol. 24, Issue 11 https://doi.org/10.1088/1674-1056/24/11/116302	journal	November 2015
Experimental and theoretical study of metallic iodine McMahan, A. K.; Hord, B. L.; Ross, M. Physical Review B, Vol. 15, Issue 2 https://doi.org/10.1103/PhysRevB.15.726	journal	January 1977
Relativistic effects, phonons, and the isostructural transition in cesium Glötzel, D.; McMahan, A. K. Physical Review B, Vol. 20, Issue 8 https://doi.org/10.1103/PhysRevB.20.3210	journal	October 1979
Systematics of thes→dandp→delectronic transition at high pressure for the elements I through La Ross, M.; McMahan, A. K. Physical Review B, Vol. 26, Issue 8 https://doi.org/10.1103/PhysRevB.26.4088	journal	October 1982
Erratum: Donor transition energy in GaAs superlattices in a magnetic field along the growth axis Shi, J. M.; Peeters, F. M.; Hai, G. Q. Physical Review B, Vol. 48, Issue 7 https://doi.org/10.1103/PhysRevB.48.4978	journal	August 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electronic ground state of heavily overdoped nonsuperconducting La 2 − x Sr x CuO 4 Nakamae, S.; Behnia, K.; Mangkorntong, N. Physical Review B, Vol. 68, Issue 10 https://doi.org/10.1103/PhysRevB.68.100502	journal	September 2003
Strong spin fluctuations and possible non-Fermi-liquid behavior inAlCNi3 Tong, P.; Sun, Y. P.; Zhu, X. B. Physical Review B, Vol. 74, Issue 22 https://doi.org/10.1103/PhysRevB.74.224416	journal	December 2006
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
Bandgap closure and reopening in CsAuI 3 at high pressure Wang, Shibing; Kemper, Alexander F.; Baldini, Maria Physical Review B, Vol. 89, Issue 24 https://doi.org/10.1103/PhysRevB.89.245109	journal	June 2014
Enhancement of the Bulk Photovoltaic Effect in Topological Insulators Tan, Liang Z.; Rappe, Andrew M. Physical Review Letters, Vol. 116, Issue 23 https://doi.org/10.1103/PhysRevLett.116.237402	journal	June 2016
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling Schlipf, Martin; Poncé, Samuel; Giustino, Feliciano Physical Review Letters, Vol. 121, Issue 8 https://doi.org/10.1103/PhysRevLett.121.086402	journal	August 2018
Disorder-Driven Non-Fermi-Liquid Behavior in Kondo Alloys Miranda, E.; Dobrosavljević, V.; Kotliar, G. Physical Review Letters, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevLett.78.290	journal	January 1997
Non-Fermi-liquid behavior in d - and f -electron metals Stewart, G. R. Reviews of Modern Physics, Vol. 73, Issue 4 https://doi.org/10.1103/RevModPhys.73.797	journal	October 2001
The existence and impact of persistent ferroelectric domains in MAPbI ₃ Garten, Lauren M.; Moore, David T.; Nanayakkara, Sanjini U. Science Advances, Vol. 5, Issue 1 https://doi.org/10.1126/sciadv.aas9311	journal	January 2019
Strange metal without magnetic criticality Tomita, T.; Kuga, K.; Uwatoko, Y. Science, Vol. 349, Issue 6247 https://doi.org/10.1126/science.1262054	journal	July 2015
Advances in the Physics of High-Temperature Superconductivity Orenstein, J. Science, Vol. 288, Issue 5465 https://doi.org/10.1126/science.288.5465.468	journal	April 2000
Scalable T2 resistivity in a small single-component Fermi surface Lin, X.; Fauque, B.; Behnia, K. Science, Vol. 349, Issue 6251 https://doi.org/10.1126/science.aaa8655	journal	August 2015
Rational material design of mixed-valent high-T _c superconductors Yin, Z. P.; Kotliar, G. EPL (Europhysics Letters), Vol. 101, Issue 2 https://doi.org/10.1209/0295-5075/101/27002	journal	January 2013

Similar Records

Cesium-involved electron transfer and electron-electron interaction in high-pressure metallic CsPbI3

Program Document · · OSTI ID:1845127

Related Subjects

36 MATERIALS SCIENCE
Electronic properties and materials
Phase transitions and critical phenomena

Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3

Citation Formats

References (66)

Similar Records

Related Subjects