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Title: Local polar fluctuations in lead halide perovskite crystals

Abstract

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. 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.

Authors:
 [1];  [1];  [2];  [3];  [1];  [4];  [2];  [5];  [3];  [6];  [1];  [2];  [7];  [1]
  1. Columbia Univ., New York, NY (United States)
  2. Univ. of Pennsylvania, Philadelphia, PA (United States)
  3. Weizmann Institute of Science, Rehovoth (Israel)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
  5. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  6. Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
  7. Columbia Univ., New York, NY (United States); Univ. Federal de Minas Gerais, Belo Horizonte (Brazil)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., 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 Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1352545
Alternate Identifier(s):
OSTI ID: 1349148; OSTI ID: 1494837
Grant/Contract Number:  
SC0001085; IOF-622653; N00014-14-1-0761; N00014-12-1-1033; FG02-07ER46431; J3608-N20; NA0002522; AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 13; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; local polar fluctuations; hybrid perovskites; low frequency Raman scattering; molecular dynamics; radiation detection; Central peak

Citation Formats

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., and Brus, Louis E. Local polar fluctuations in lead halide perovskite crystals. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.136001.
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. Local polar fluctuations in lead halide perovskite crystals. United States. https://doi.org/10.1103/PhysRevLett.118.136001
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., and Brus, Louis E. Tue . "Local polar fluctuations in lead halide perovskite crystals". United States. https://doi.org/10.1103/PhysRevLett.118.136001. https://www.osti.gov/servlets/purl/1352545.
@article{osti_1352545,
title = {Local polar fluctuations in lead halide perovskite crystals},
author = {Yaffe, Omer and Guo, Yinsheng and Tan, Liang Z. and Egger, David A. and Hull, Trevor and Stoumpos, Constantinos C. and Zheng, Fan and Heinz, Tony F. and Kronik, Leeor and Kanatzidis, Mercouri G. and Owen, Jonathan S. and Rappe, Andrew M. and Pimenta, Marcos A. and Brus, Louis E.},
abstractNote = {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. 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.},
doi = {10.1103/PhysRevLett.118.136001},
journal = {Physical Review Letters},
number = 13,
volume = 118,
place = {United States},
year = {2017},
month = {3}
}

Journal Article:

Citation Metrics:
Cited by: 45 works
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Figures / Tables:

FIG. 1. FIG. 1. : Low-frequency Raman spectra of hybrid and inorganic lead-halide perovskite crystals. The spectral region obscured by the notch-filter, between ±10 cm−1 (marked by the vertical dashed lines), has been deleted. (a) CH3NH3PbBr3 and (b) CsPbBr3 in the orthorhombic phase (blue), tetragonal phase (green), and cubic phase (red), showingmore » growth of central peak with temperature in both materials.« less

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Ultrafast THz Probe of Photoinduced Polarons in Lead-Halide Perovskites
journal, April 2019


Interplay between organic cations and inorganic framework and incommensurability in hybrid lead-halide perovskite CH 3 NH 3 PbBr 3
journal, September 2017


Octahedral tilting instabilities in inorganic halide perovskites
journal, February 2018


Common acoustic phonon lifetimes in inorganic and hybrid lead halide perovskites
journal, September 2019


Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent G W
journal, October 2019


Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites
journal, December 2019


Decoupled molecular and inorganic framework dynamics in CH 3 NH 3 PbCl 3
journal, December 2019


Large polarons in lead halide perovskites
journal, August 2017

  • Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan
  • Science Advances, Vol. 3, Issue 8
  • DOI: 10.1126/sciadv.1701217

Ultrafast correlated charge and lattice motion in a hybrid metal halide perovskite
journal, May 2019

  • Lan, Yang; Dringoli, Benjamin J.; Valverde-Chávez, David A.
  • Science Advances, Vol. 5, Issue 5
  • DOI: 10.1126/sciadv.aaw5558

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites
text, January 2017

  • Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe
  • Columbia University
  • DOI: 10.7916/d8sr0bbc

Low-Temperature Absorption, Photoluminescence, and Lifetime of CsPbX 3 (X = Cl, Br, I) Nanocrystals
journal, May 2018

  • Diroll, Benjamin T.; Zhou, Hua; Schaller, Richard D.
  • Advanced Functional Materials, Vol. 28, Issue 30
  • DOI: 10.1002/adfm.201800945

Photon‐Induced Reversible Phase Transition in CsPbBr 3 Perovskite
journal, February 2019

  • Xue, Jie; Yang, Dandan; Cai, Bo
  • Advanced Functional Materials, Vol. 29, Issue 13
  • DOI: 10.1002/adfm.201807922

What Remains Unexplained about the Properties of Halide Perovskites?
journal, March 2018

  • Egger, David A.; Bera, Achintya; Cahen, David
  • Advanced Materials, Vol. 30, Issue 20
  • DOI: 10.1002/adma.201800691

Extrinsic Green Photoluminescence from the Edges of 2D Cesium Lead Halides
journal, June 2019


Excitations Partition into Two Distinct Populations in Bulk Perovskites
journal, January 2018

  • Wang, Lili; Brawand, Nicholas P.; Vörös, Márton
  • Advanced Optical Materials, Vol. 6, Issue 5
  • DOI: 10.1002/adom.201700975

Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides
journal, July 2018

  • Benin, Bogdan M.; Dirin, Dmitry N.; Morad, Viktoriia
  • Angewandte Chemie, Vol. 130, Issue 35
  • DOI: 10.1002/ange.201806452

Kopplung von hoch- und niederfrequenten Schwingungsmoden in organisch-anorganischen Perowskiten
journal, September 2018

  • Grechko, Maksim; Bretschneider, Simon A.; Vietze, Laura
  • Angewandte Chemie, Vol. 130, Issue 41
  • DOI: 10.1002/ange.201806676

Bright triplet excitons in caesium lead halide perovskites
journal, January 2018

  • Becker, Michael A.; Vaxenburg, Roman; Nedelcu, Georgian
  • Nature, Vol. 553, Issue 7687
  • DOI: 10.1038/nature25147

Ferroelectric large polarons
journal, April 2018


Large electrostrictive response in lead halide perovskites
journal, September 2018


Phonon mode transformation in size-evolved solution-processed inorganic lead halide perovskite
journal, January 2018

  • Shi, Huafeng; Zhang, Xiaoli; Sun, Xiaowei
  • Nanoscale, Vol. 10, Issue 21
  • DOI: 10.1039/c7nr09101j

Relaxor-like and switchable dielectric behavior in a rare noncentrosymmetric 3D iodoargentate hybrid
journal, January 2017

  • Yu, Shan-Shan; Liu, Shao-Xian; Zhu, Yi-Xiao
  • RSC Advances, Vol. 7, Issue 89
  • DOI: 10.1039/c7ra11033b

Unveiling lasing mechanism in CsPbBr 3 microsphere cavities
journal, January 2019

  • Du, Wenna; Zhang, Shuai; Wu, Zhiyong
  • Nanoscale, Vol. 11, Issue 7
  • DOI: 10.1039/c8nr09634a

Research Update: Recombination and open-circuit voltage in lead-halide perovskites
journal, October 2018

  • Kirchartz, Thomas; Krückemeier, Lisa; Unger, Eva L.
  • APL Materials, Vol. 6, Issue 10
  • DOI: 10.1063/1.5052164

Temperature-dependent optical properties of hybrid organic–inorganic perovskite single crystals (CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3 )
journal, June 2019

  • Park, Sangheon; Seo, Yu-Seong; Ahn, Chang Won
  • Journal of Physics D: Applied Physics, Vol. 52, Issue 33
  • DOI: 10.1088/1361-6463/ab20fa

Phonon fingerprints of CsPb 2 Br 5
journal, September 2018

  • Hadjiev, V. G.; Wang, C.; Wang, Y.
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 40
  • DOI: 10.1088/1361-648x/aadeb4

Dynamic symmetry breaking and spin splitting in metal halide perovskites
journal, August 2018


Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics.
text, January 2018

  • Rivett, Jasmine PH; Tan, Liang Z.; Price, Michael
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.32068

Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites
conference, January 2019

  • Srimath Kandada, Ajay Ram; Thouin, Felix; Valverde-Chavez, David
  • Proceedings of the 1st Interfaces in Organic and Hybrid Thin-Film Optoelectronics
  • DOI: 10.29363/nanoge.inform.2019.051

Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation
text, January 2017

  • Miyata, Kiyoshi; Atallah, Timothy Luke; Zhu, Xiaoyang
  • Columbia University
  • DOI: 10.7916/d8281kg3

The Physics of Light Emission in Halide Perovskite Devices
journal, September 2018

  • Stranks, Samuel D.; Hoye, Robert L. Z.; Di, Dawei
  • Advanced Materials, Vol. 31, Issue 47
  • DOI: 10.1002/adma.201803336

Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides
journal, July 2018

  • Benin, Bogdan M.; Dirin, Dmitry N.; Morad, Viktoriia
  • Angewandte Chemie International Edition, Vol. 57, Issue 35
  • DOI: 10.1002/anie.201806452

Direct observation of mode-specific phonon-band gap coupling in methylammonium lead halide perovskites
journal, September 2017


Dynamic shortening of disorder potentials in anharmonic halide perovskites
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
journal, January 2020

  • Yan, Hejin; Li, Yingfeng; Li, Xiang
  • RSC Advances, Vol. 10, Issue 2
  • DOI: 10.1039/c9ra06731k

Coherent charge-phonon correlations and exciton dynamics in orthorhombic CH 3 NH 3 PbI 3 measured by ultrafast multi-THz spectroscopy
journal, December 2019

  • Lan, Yang; Tao, Xixi; Kong, Xianghua
  • The Journal of Chemical Physics, Vol. 151, Issue 21
  • DOI: 10.1063/1.5127992

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites
journal, July 2017


When defects become ‘dynamic’: halide perovskites: a new window on materials?
journal, January 2019

  • Rakita, Yevgeny; Lubomirsky, Igor; Cahen, David
  • Materials Horizons, Vol. 6, Issue 7
  • DOI: 10.1039/c9mh00606k

Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH 3 NH 3 PbBr 3 using terahertz time-domain spectroscopy
journal, November 2017

  • Zhao, Daming; Skelton, Jonathan M.; Hu, Hongwei
  • Applied Physics Letters, Vol. 111, Issue 20
  • DOI: 10.1063/1.4993524

Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites
journal, January 2019

  • Thouin, Félix; Valverde-Chávez, David A.; Quarti, Claudio
  • Nature Materials, Vol. 18, Issue 4
  • DOI: 10.1038/s41563-018-0262-7

Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite
journal, January 2020

  • Uratani, Hiroki; Chou, Chien-Pin; Nakai, Hiromi
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 1
  • DOI: 10.1039/c9cp04739e

Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation
journal, October 2017

  • Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X. -Y.
  • Science Advances, Vol. 3, Issue 10
  • DOI: 10.1126/sciadv.1701469

Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
text, January 2017


Ultrafast THz probe of photo-induced polarons in lead-halide perovskites
text, January 2018


Low-temperature Benchtop-synthesis of All-inorganic Perovskite Nanowires
text, January 2020


Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.