Local polar fluctuations in lead halide perovskite crystals

Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.; Egger, David A.; Hull, Trevor; Stoumpos, Constantinos C.; Zheng, Fan; Heinz, Tony F.; Kronik, Leeor; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Rappe, Andrew M.; Pimenta, Marcos A.; Brus, Louis E.

doi:10.1103/PhysRevLett.118.136001

Title: Local polar fluctuations in lead halide perovskite crystals

Journal Article · 28 March 2017 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.118.136001 · OSTI ID:1352545

Yaffe, Omer ^[1]; Guo, Yinsheng ^[1]; Tan, Liang Z. ^[2]; Egger, David A. ^[3]; Hull, Trevor ^[1]; Stoumpos, Constantinos C. ^[4]; Zheng, Fan ^[2]; Heinz, Tony F. ^[5]; Kronik, Leeor ^[3]; Kanatzidis, Mercouri G. ^[6]; Owen, Jonathan S. ^[1]; Rappe, Andrew M. ^[2]; Pimenta, Marcos A. ^[7]; Brus, Louis E. ^[1]

Columbia Univ., New York, NY (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Weizmann Institute of Science, Rehovoth (Israel)
Argonne National Lab. (ANL), Argonne, IL (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
Columbia Univ., New York, NY (United States); Univ. Federal de Minas Gerais, Belo Horizonte (Brazil)

Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine low-frequency Raman scattering with first-principles molecular dynamics (MD) to study the fundamental nature of these local polar fluctuations. Our observations of a strong central peak in the cubic phase of both hybrid (CH₃NH₃PbBr₃) and all-inorganic (CsPbBr₃) lead-halide perovskites show that anharmonic, local polar fluctuations are intrinsic to the general lead-halide perovskite structure, and not unique to the dipolar organic cation. Furthermore, MD simulations indicate that head-to-head Cs motion coupled to Br face expansion, occurring on a few hundred femtosecond time scale, drives the local polar fluctuations in CsPbBr₃.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Re-Defining Photovoltaic Efficiency Through Molecule Scale Control (RPEMSC); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0001085; IOF-622653; N00014-14-1-0761; N00014-12-1-1033; FG02-07ER46431; J3608-N20; NA0002522; AC02-76SF00515

OSTI ID:: 1352545

Alternate ID(s):: OSTI ID: 1349148; OSTI ID: 1494837

Journal Information:: Physical Review Letters, Vol. 118, Issue 13; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 448 works

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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
Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites Xu, Qiaoling; Stroppa, Alessandro; Lv, Jian Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.125401	journal	December 2019
Large polarons in lead halide perovskites Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan Science Advances, Vol. 3, Issue 8 https://doi.org/10.1126/sciadv.1701217	journal	August 2017
Ultrafast correlated charge and lattice motion in a hybrid metal halide perovskite Lan, Yang; Dringoli, Benjamin J.; Valverde-Chávez, David A. Science Advances, Vol. 5, Issue 5 https://doi.org/10.1126/sciadv.aaw5558	journal	May 2019
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
Low-Temperature Absorption, Photoluminescence, and Lifetime of CsPbX ₃ (X = Cl, Br, I) Nanocrystals Diroll, Benjamin T.; Zhou, Hua; Schaller, Richard D. Advanced Functional Materials, Vol. 28, Issue 30 https://doi.org/10.1002/adfm.201800945	journal	May 2018
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What Remains Unexplained about the Properties of Halide Perovskites? Egger, David A.; Bera, Achintya; Cahen, David Advanced Materials, Vol. 30, Issue 20 https://doi.org/10.1002/adma.201800691	journal	March 2018
Extrinsic Green Photoluminescence from the Edges of 2D Cesium Lead Halides Wang, Chong; Wang, Yanan; Su, Xinghua Advanced Materials, Vol. 31, Issue 33 https://doi.org/10.1002/adma.201902492	journal	June 2019
Excitations Partition into Two Distinct Populations in Bulk Perovskites Wang, Lili; Brawand, Nicholas P.; Vörös, Márton Advanced Optical Materials, Vol. 6, Issue 5 https://doi.org/10.1002/adom.201700975	journal	January 2018
Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides Benin, Bogdan M.; Dirin, Dmitry N.; Morad, Viktoriia Angewandte Chemie, Vol. 130, Issue 35 https://doi.org/10.1002/ange.201806452	journal	July 2018
Kopplung von hoch- und niederfrequenten Schwingungsmoden in organisch-anorganischen Perowskiten Grechko, Maksim; Bretschneider, Simon A.; Vietze, Laura Angewandte Chemie, Vol. 130, Issue 41 https://doi.org/10.1002/ange.201806676	journal	September 2018
Bright triplet excitons in caesium lead halide perovskites Becker, Michael A.; Vaxenburg, Roman; Nedelcu, Georgian Nature, Vol. 553, Issue 7687 https://doi.org/10.1038/nature25147	journal	January 2018
Ferroelectric large polarons Miyata, Kiyoshi; Zhu, X. -Y. Nature Materials, Vol. 17, Issue 5 https://doi.org/10.1038/s41563-018-0068-7	journal	April 2018
Large electrostrictive response in lead halide perovskites Chen, Bo; Li, Tao; Dong, Qingfeng Nature Materials, Vol. 17, Issue 11 https://doi.org/10.1038/s41563-018-0170-x	journal	September 2018
Phonon mode transformation in size-evolved solution-processed inorganic lead halide perovskite Shi, Huafeng; Zhang, Xiaoli; Sun, Xiaowei Nanoscale, Vol. 10, Issue 21 https://doi.org/10.1039/c7nr09101j	journal	January 2018
Relaxor-like and switchable dielectric behavior in a rare noncentrosymmetric 3D iodoargentate hybrid Yu, Shan-Shan; Liu, Shao-Xian; Zhu, Yi-Xiao RSC Advances, Vol. 7, Issue 89 https://doi.org/10.1039/c7ra11033b	journal	January 2017
Unveiling lasing mechanism in CsPbBr ₃ microsphere cavities Du, Wenna; Zhang, Shuai; Wu, Zhiyong Nanoscale, Vol. 11, Issue 7 https://doi.org/10.1039/c8nr09634a	journal	January 2019
Research Update: Recombination and open-circuit voltage in lead-halide perovskites Kirchartz, Thomas; Krückemeier, Lisa; Unger, Eva L. APL Materials, Vol. 6, Issue 10 https://doi.org/10.1063/1.5052164	journal	October 2018
Temperature-dependent optical properties of hybrid organic–inorganic perovskite single crystals (CH ₃ NH ₃ PbI ₃ and CH ₃ NH ₃ PbBr ₃ ) Park, Sangheon; Seo, Yu-Seong; Ahn, Chang Won Journal of Physics D: Applied Physics, Vol. 52, Issue 33 https://doi.org/10.1088/1361-6463/ab20fa	journal	June 2019
Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics. Rivett, Jasmine PH; Tan, Liang Z.; Price, Michael Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.32068	text	January 2018
The Physics of Light Emission in Halide Perovskite Devices. Stranks, Samuel D.; Hoye, Robert LZ; Di, Dawei Wiley https://doi.org/10.17863/cam.32335	journalarticle	January 2019
Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites Yang, Ruo Xi; Skelton, Jonathan; Da Silva, E. Lora https://doi.org/10.26434/chemrxiv.9976868	posted_content	October 2019
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites Srimath Kandada, Ajay Ram; Thouin, Felix; Valverde-Chavez, David Proceedings of the 1st Interfaces in Organic and Hybrid Thin-Film Optoelectronics https://doi.org/10.29363/nanoge.inform.2019.051	conference	January 2019
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation Miyata, Kiyoshi; Atallah, Timothy Luke; Zhu, Xiaoyang Columbia University https://doi.org/10.7916/d8281kg3	text	January 2017
The Physics of Light Emission in Halide Perovskite Devices Stranks, Samuel D.; Hoye, Robert L. Z.; Di, Dawei Advanced Materials, Vol. 31, Issue 47 https://doi.org/10.1002/adma.201803336	journal	September 2018
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Direct observation of mode-specific phonon-band gap coupling in methylammonium lead halide perovskites Kim, Heejae; Hunger, Johannes; Cánovas, Enrique Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00807-x	journal	September 2017
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
Hot carrier relaxation in Cs ₂ TiI _y Br _6−y ( y = 0, 2 and 6) by a time-domain ab initio study Yan, Hejin; Li, Yingfeng; Li, Xiang RSC Advances, Vol. 10, Issue 2 https://doi.org/10.1039/c9ra06731k	journal	January 2020
Coherent charge-phonon correlations and exciton dynamics in orthorhombic CH ₃ NH ₃ PbI ₃ measured by ultrafast multi-THz spectroscopy Lan, Yang; Tao, Xixi; Kong, Xianghua The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5127992	journal	December 2019
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe Science Advances, Vol. 3, Issue 7 https://doi.org/10.1126/sciadv.1602388	journal	July 2017
When defects become ‘dynamic’: halide perovskites: a new window on materials? Rakita, Yevgeny; Lubomirsky, Igor; Cahen, David Materials Horizons, Vol. 6, Issue 7 https://doi.org/10.1039/c9mh00606k	journal	January 2019
Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH ₃ NH ₃ PbBr ₃ using terahertz time-domain spectroscopy Zhao, Daming; Skelton, Jonathan M.; Hu, Hongwei Applied Physics Letters, Vol. 111, Issue 20 https://doi.org/10.1063/1.4993524	journal	November 2017
Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites Yang, Ruo Xi; Yang, Jonathan Skelton; Da Silva, E. Lora https://doi.org/10.26434/chemrxiv.9976868.v1	posted_content	October 2019
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites Thouin, Félix; Valverde-Chávez, David A.; Quarti, Claudio Nature Materials, Vol. 18, Issue 4 https://doi.org/10.1038/s41563-018-0262-7	journal	January 2019
Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite Uratani, Hiroki; Chou, Chien-Pin; Nakai, Hiromi Physical Chemistry Chemical Physics, Vol. 22, Issue 1 https://doi.org/10.1039/c9cp04739e	journal	January 2020
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X. -Y. Science Advances, Vol. 3, Issue 10 https://doi.org/10.1126/sciadv.1701469	journal	October 2017
Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites McKechnie, Scott; Frost, Jarvist M.; Pashov, Dimitar arXiv https://doi.org/10.48550/arxiv.1711.00533	text	January 2017
Ultrafast THz probe of photo-induced polarons in lead-halide perovskites Cinquanta, Eugenio; Meggiolaro, Daniele; Motti, Silvia G. arXiv https://doi.org/10.48550/arxiv.1812.04903	text	January 2018
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
Low-temperature Benchtop-synthesis of All-inorganic Perovskite Nanowires Kostopoulou, A.; Sygletou, M.; Brintakis, K. arXiv https://doi.org/10.48550/arxiv.2010.15429	text	January 2020

Figures / Tables (3)

FIG. 1.(p. 6)

FIG. 2.(p. 6)

FIG. 3.(p. 7)

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74 ATOMIC AND MOLECULAR PHYSICS
36 MATERIALS SCIENCE
local polar fluctuations
hybrid perovskites
low frequency Raman scattering
molecular dynamics
radiation detection
Central peak