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Title: Large polarons in lead halide perovskites

Abstract

Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3- frameworks, irrespective of the cation type. The difference lies in the polaron formation time, which, in CH3NH3PbBr3 (0.3 ps), is less than half of that in CsPbBr3 (0.7 ps). First-principles calculations confirm large polaron formation, identify the Pb-Br-Pb deformation modes as responsible, and explain quantitatively the rate difference between CH3NH3PbBr3 and CsPbBr3. The findings reveal the general advantage of the soft [PbX3]- sublattice in charge carrier protection and suggest that there is likely no mechanistic limitations in using all-inorganic or mixed-cation lead halide perovskites to overcome instability problems and to tune the balance between charge carrier protection and mobility.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1];  [2]; ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Columbia Univ., New York, NY (United States)
  2. National Research Council, Perugia (Italy). Inst. of Molecular Science and Technologies; Istituto Italiano di Tecnologia (IIT), Genova (Italy)
Publication Date:
Research Org.:
Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1536831
Grant/Contract Number:  
SC0010692; SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 3; Journal Issue: 8; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Miyata, Kiyoshi, Meggiolaro, Daniele, Trinh, M. Tuan, Joshi, Prakriti P., Mosconi, Edoardo, Jones, Skyler C., De Angelis, Filippo, and Zhu, X. -Y. Large polarons in lead halide perovskites. United States: N. p., 2017. Web. doi:10.1126/sciadv.1701217.
Miyata, Kiyoshi, Meggiolaro, Daniele, Trinh, M. Tuan, Joshi, Prakriti P., Mosconi, Edoardo, Jones, Skyler C., De Angelis, Filippo, & Zhu, X. -Y. Large polarons in lead halide perovskites. United States. doi:10.1126/sciadv.1701217.
Miyata, Kiyoshi, Meggiolaro, Daniele, Trinh, M. Tuan, Joshi, Prakriti P., Mosconi, Edoardo, Jones, Skyler C., De Angelis, Filippo, and Zhu, X. -Y. Fri . "Large polarons in lead halide perovskites". United States. doi:10.1126/sciadv.1701217. https://www.osti.gov/servlets/purl/1536831.
@article{osti_1536831,
title = {Large polarons in lead halide perovskites},
author = {Miyata, Kiyoshi and Meggiolaro, Daniele and Trinh, M. Tuan and Joshi, Prakriti P. and Mosconi, Edoardo and Jones, Skyler C. and De Angelis, Filippo and Zhu, X. -Y.},
abstractNote = {Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3- frameworks, irrespective of the cation type. The difference lies in the polaron formation time, which, in CH3NH3PbBr3 (0.3 ps), is less than half of that in CsPbBr3 (0.7 ps). First-principles calculations confirm large polaron formation, identify the Pb-Br-Pb deformation modes as responsible, and explain quantitatively the rate difference between CH3NH3PbBr3 and CsPbBr3. The findings reveal the general advantage of the soft [PbX3]- sublattice in charge carrier protection and suggest that there is likely no mechanistic limitations in using all-inorganic or mixed-cation lead halide perovskites to overcome instability problems and to tune the balance between charge carrier protection and mobility.},
doi = {10.1126/sciadv.1701217},
journal = {Science Advances},
number = 8,
volume = 3,
place = {United States},
year = {2017},
month = {8}
}

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Cited by: 152 works
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    • Bennett, B. R.; Soref, R. A.; Del Alamo, J. A.
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    • DOI: 10.1038/ncomms11193

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    • DOI: 10.1021/jacs.6b10390

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    Electron-hole diffusion lengths > 175 μm in solution-grown CH 3 NH 3 PbI 3 single crystals
    journal, January 2015


    How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr 3 Cells
    journal, June 2015

    • Kulbak, Michael; Cahen, David; Hodes, Gary
    • The Journal of Physical Chemistry Letters, Vol. 6, Issue 13
    • DOI: 10.1021/acs.jpclett.5b00968

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    • McMorrow, D.; Lotshaw, W. T.; Kenney-Wallace, G. A.
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    Persistent Energetic Electrons in Methylammonium Lead Iodide Perovskite Thin Films
    journal, November 2016

    • Niesner, Daniel; Zhu, Haiming; Miyata, Kiyoshi
    • Journal of the American Chemical Society, Vol. 138, Issue 48
    • DOI: 10.1021/jacs.6b08880

    Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH 3 NH 3 PbI 3 Perovskite as a Possible Cooling Bottleneck
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    • Monahan, Daniele M.; Guo, Liang; Lin, Jia
    • The Journal of Physical Chemistry Letters, Vol. 8, Issue 14
    • DOI: 10.1021/acs.jpclett.7b01357

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    journal, May 2016


    Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles
    journal, January 2016

    • Zhao, Tianqi; Shi, Wen; Xi, Jinyang
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    • Rakita, Yevgeny; Cohen, Sidney R.; Kedem, Nir Klein
    • MRS Communications, Vol. 5, Issue 4
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    Lead Halide Perovskite Photovoltaic as a Model pin Diode
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    Direct Experimental Evidence for Photoinduced Strong-Coupling Polarons in Organolead Halide Perovskite Nanoparticles
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    • Zheng, Kaibo; Abdellah, Mohamed; Zhu, Qiushi
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    • Miyata, Kiyoshi; Trinh, M. Tuan; Joshi, Prakriti Pradhan
    • Columbia University
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    Unusual defect physics in CH 3 NH 3 PbI 3 perovskite solar cell absorber
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    • Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa
    • Applied Physics Letters, Vol. 104, Issue 6
    • DOI: 10.1063/1.4864778

    Phonon–Electron Scattering Limits Free Charge Mobility in Methylammonium Lead Iodide Perovskites
    journal, December 2015

    • Karakus, Melike; Jensen, Søren A.; D’Angelo, Francesco
    • The Journal of Physical Chemistry Letters, Vol. 6, Issue 24
    • DOI: 10.1021/acs.jpclett.5b02485

    Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH 3 NH 3 PbI 3
    journal, November 2015


    Terahertz Conductivity within Colloidal CsPbBr 3 Perovskite Nanocrystals: Remarkably High Carrier Mobilities and Large Diffusion Lengths
    journal, July 2016


    Solution Synthesis Approach to Colloidal Cesium Lead Halide Perovskite Nanoplatelets with Monolayer-Level Thickness Control
    journal, January 2016

    • Akkerman, Quinten A.; Motti, Silvia Genaro; Srimath Kandada, Ajay Ram
    • Journal of the American Chemical Society, Vol. 138, Issue 3
    • DOI: 10.1021/jacs.5b12124

    Electron–acoustic phonon coupling in single crystal CH3NH3PbI3 perovskites revealed by coherent acoustic phonons
    journal, February 2017

    • Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
    • Nature Communications, Vol. 8, Issue 1
    • DOI: 10.1038/ncomms14398

    Extended carrier lifetimes and diffusion in hybrid perovskites revealed by Hall effect and photoconductivity measurements
    journal, August 2016


    Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials
    journal, May 2016


    Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals
    journal, January 2015


    Efficient Planar Heterojunction Perovskite Solar Cells Based on Formamidinium Lead Bromide
    journal, August 2014

    • Hanusch, Fabian C.; Wiesenmayer, Erwin; Mankel, Eric
    • The Journal of Physical Chemistry Letters, Vol. 5, Issue 16
    • DOI: 10.1021/jz501237m

    Low-Temperature Solution-Grown CsPbBr 3 Single Crystals and Their Characterization
    journal, September 2016

    • Rakita, Yevgeny; Kedem, Nir; Gupta, Satyajit
    • Crystal Growth & Design, Vol. 16, Issue 10
    • DOI: 10.1021/acs.cgd.6b00764

    Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting
    journal, May 2014

    • Amat, Anna; Mosconi, Edoardo; Ronca, Enrico
    • Nano Letters, Vol. 14, Issue 6
    • DOI: 10.1021/nl5012992

    Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH 3 NH 3 AI 3 (A = Pb and Sn)
    journal, August 2014

    • He, Yuping; Galli, Giulia
    • Chemistry of Materials, Vol. 26, Issue 18
    • DOI: 10.1021/cm5026766

    Ultrafast Optical Kerr Effect in Liquids and Solids
    journal, November 1993


    QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
    journal, September 2009

    • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
    • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
    • DOI: 10.1088/0953-8984/21/39/395502

    Revealing the nature of photoluminescence emission in the metal-halide double perovskite Cs 2 AgBiBr 6
    journal, January 2019

    • Zelewski, S. J.; Urban, J. M.; Surrente, A.
    • Journal of Materials Chemistry C, Vol. 7, Issue 27
    • DOI: 10.1039/c9tc02402f

    Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite
    journal, June 2018

    • Park, Myeongkee; Neukirch, Amanda J.; Reyes-Lillo, Sebastian E.
    • Nature Communications, Vol. 9, Issue 1
    • DOI: 10.1038/s41467-018-04946-7

    Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics
    journal, August 2018


    Revealing the nature of photoluminescence emission in the metal-halide double perovskite Cs 2 AgBiBr 6
    journal, January 2019

    • Zelewski, S. J.; Urban, J. M.; Surrente, A.
    • Journal of Materials Chemistry C, Vol. 7, Issue 27
    • DOI: 10.1039/c9tc02402f

    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

    Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites
    journal, October 2018