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Title: Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite

Abstract

Hybrid organic–inorganic perovskites have attractive optoelectronic properties including exceptional solar cell performance. The improved properties of perovskites have been attributed to polaronic effects involving stabilization of localized charge character by structural deformations and polarizations. Here we examine the Pb–I structural dynamics leading to polaron formation in methylammonium lead iodide perovskite by transient absorption, time-domain Raman spectroscopy, and density functional theory. Methylammonium lead iodide perovskite exhibits excited-state coherent nuclear wave packets oscillating at ~20, ~43, and ~75 cm -1 which involve skeletal bending, in-plane bending, and c-axis stretching of the I–Pb–I bonds, respectively. The amplitudes of these wave packet motions report on the magnitude of the excited-state structural changes, in particular, the formation of a bent and elongated octahedral PbI 6 4- geometry. We have predicted the excited-state geometry and structural changes between the neutral and polaron states using a normal-mode projection method, which supports and rationalizes the experimental results. This study reveals the polaron formation via nuclear dynamics that may be important for efficient charge separation.

Authors:
 [1];  [2];  [3];  [4];  [4]; ORCiD logo [5];  [6];  [7]; ORCiD logo [2]; ORCiD logo [4]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Dong-A Univ., Busan (Korea, Republic of). Dept. of Chemistry
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Andrés Bello National Univ., Santiago (Chile). Dept. of Physical Sciences; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
  4. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  5. Osram Opto Semiconductors GmbH, Regensburg (Germany)
  6. Univ. of California, Berkeley, CA (United States). Dept. of Physics. Kavli Energy NanoSciences Inst.; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
  7. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Dept. of Materials Science and Engineering. Kavli Energy NanoSciences Inst.; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); LANL Laboratory Directed Research and Development (LDRD) Program; LBNL Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1459840
Alternate Identifier(s):
OSTI ID: 1506380
Report Number(s):
LA-UR-17-31256
Journal ID: ISSN 2041-1723; TRN: US1901813
Grant/Contract Number:  
AC52-06NA25396; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Material Science

Citation Formats

Park, Myeongkee, Neukirch, Amanda J., Reyes-Lillo, Sebastian E., Lai, Minliang, Ellis, Scott R., Dietze, Daniel, Neaton, Jeffrey B., Yang, Peidong, Tretiak, Sergei, and Mathies, Richard A. Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite. United States: N. p., 2018. Web. doi:10.1038/s41467-018-04946-7.
Park, Myeongkee, Neukirch, Amanda J., Reyes-Lillo, Sebastian E., Lai, Minliang, Ellis, Scott R., Dietze, Daniel, Neaton, Jeffrey B., Yang, Peidong, Tretiak, Sergei, & Mathies, Richard A. Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite. United States. doi:10.1038/s41467-018-04946-7.
Park, Myeongkee, Neukirch, Amanda J., Reyes-Lillo, Sebastian E., Lai, Minliang, Ellis, Scott R., Dietze, Daniel, Neaton, Jeffrey B., Yang, Peidong, Tretiak, Sergei, and Mathies, Richard A. Thu . "Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite". United States. doi:10.1038/s41467-018-04946-7. https://www.osti.gov/servlets/purl/1459840.
@article{osti_1459840,
title = {Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite},
author = {Park, Myeongkee and Neukirch, Amanda J. and Reyes-Lillo, Sebastian E. and Lai, Minliang and Ellis, Scott R. and Dietze, Daniel and Neaton, Jeffrey B. and Yang, Peidong and Tretiak, Sergei and Mathies, Richard A.},
abstractNote = {Hybrid organic–inorganic perovskites have attractive optoelectronic properties including exceptional solar cell performance. The improved properties of perovskites have been attributed to polaronic effects involving stabilization of localized charge character by structural deformations and polarizations. Here we examine the Pb–I structural dynamics leading to polaron formation in methylammonium lead iodide perovskite by transient absorption, time-domain Raman spectroscopy, and density functional theory. Methylammonium lead iodide perovskite exhibits excited-state coherent nuclear wave packets oscillating at ~20, ~43, and ~75 cm-1 which involve skeletal bending, in-plane bending, and c-axis stretching of the I–Pb–I bonds, respectively. The amplitudes of these wave packet motions report on the magnitude of the excited-state structural changes, in particular, the formation of a bent and elongated octahedral PbI64- geometry. We have predicted the excited-state geometry and structural changes between the neutral and polaron states using a normal-mode projection method, which supports and rationalizes the experimental results. This study reveals the polaron formation via nuclear dynamics that may be important for efficient charge separation.},
doi = {10.1038/s41467-018-04946-7},
journal = {Nature Communications},
number = ,
volume = 9,
place = {United States},
year = {2018},
month = {6}
}

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Cited by: 15 works
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Figures / Tables:

Fig. 1 Fig. 1: Transient excited state absorption spectrum shown in the 830–940 nm region of MAPbI3 perovskite excited by a ~40 fs FWHM pulse at 560 nm. a Contour plot of excited state absorption band centered at ~855 nm. b–d Time profiles measured at 840–855 (blue), 860–875 (green), and 885–900 nmmore » (red) fit to the sum of two exponentials with the indicated constants. The residual profiles are also shown revealing underlying oscillations especially in the 840−855 and 885−900 nm regions« less

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    Works referencing / citing this record:

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    journal, January 2018

    • Guzelturk, Burak; Belisle, Rebecca A.; Smith, Matthew D.
    • Advanced Materials, Vol. 30, Issue 11
    • DOI: 10.1002/adma.201704737

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    • Kim, Young Chan; Jeon, Nam Joong; Noh, Jun Hong
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    • Green, Martin A.; Hishikawa, Yoshihiro; Warta, Wilhelm
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    • DOI: 10.1002/pip.2909

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    • Gélvez-Rueda, María C.; Cao, Duyen H.; Patwardhan, Sameer
    • The Journal of Physical Chemistry C, Vol. 120, Issue 30
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    Resonance Raman Spectroscopy and Electron–Phonon Coupling in Zinc Selenide Quantum Dots
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    • Gong, Ke; Kelley, David F.; Kelley, Anne Myers
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    • DOI: 10.1021/acs.jpcc.6b12202

    Resonance Raman Investigation of the Interaction between Aromatic Dithiocarbamate Ligands and CdSe Quantum Dots
    journal, March 2017

    • Grenland, Jamie J.; Lin, Chen; Gong, Ke
    • The Journal of Physical Chemistry C, Vol. 121, Issue 12
    • DOI: 10.1021/acs.jpcc.7b01651

    Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites
    journal, August 2015

    • Bakulin, Artem A.; Selig, Oleg; Bakker, Huib J.
    • The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
    • DOI: 10.1021/acs.jpclett.5b01555

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    journal, November 2015


    Tailoring of Electron-Collecting Oxide Nanoparticulate Layer for Flexible Perovskite Solar Cells
    journal, May 2016

    • Shin, Seong Sik; Yang, Woon Seok; Yeom, Eun Joo
    • The Journal of Physical Chemistry Letters, Vol. 7, Issue 10
    • DOI: 10.1021/acs.jpclett.6b00295

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    journal, August 2016


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    journal, June 2017

    • Ivanovska, Tanja; Dionigi, Chiara; Mosconi, Edoardo
    • The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
    • DOI: 10.1021/acs.jpclett.7b01156

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    journal, June 2017


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    journal, June 2017


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    journal, June 2016


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    journal, October 2016


    Four-Wave Mixing in Perovskite Photovoltaic Materials Reveals Long Dephasing Times and Weaker Many-Body Interactions than GaAs
    journal, June 2017


    Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation
    journal, November 2014

    • Quarti, Claudio; Mosconi, Edoardo; De Angelis, Filippo
    • Chemistry of Materials, Vol. 26, Issue 22
    • DOI: 10.1021/cm5032046

    Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps
    journal, September 2014

    • Oga, Hikaru; Saeki, Akinori; Ogomi, Yuhei
    • Journal of the American Chemical Society, Vol. 136, Issue 39
    • DOI: 10.1021/ja506936f

    Persistent Energetic Electrons in Methylammonium Lead Iodide Perovskite Thin Films
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    • Niesner, Daniel; Zhu, Haiming; Miyata, Kiyoshi
    • Journal of the American Chemical Society, Vol. 138, Issue 48
    • DOI: 10.1021/jacs.6b08880

    Low Frequency Resonant Impulsive Raman Modes Reveal Inversion Mechanism for Azobenzene
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    • Hoffman, David P.; Ellis, Scott R.; Mathies, Richard A.
    • The Journal of Physical Chemistry A, Vol. 117, Issue 45
    • DOI: 10.1021/jp408470a

    Coherent and Homogeneous Intramolecular Charge-Transfer Dynamics of 1- tert -Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6), a Rigid Analogue of DMABN
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    • Park, Myeongkee; Im, Donghong; Rhee, Young Ho
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    High-efficiency two-dimensional Ruddlesden–Popper perovskite solar cells
    journal, July 2016

    • Tsai, Hsinhan; Nie, Wanyi; Blancon, Jean-Christophe
    • Nature, Vol. 536, Issue 7616
    • DOI: 10.1038/nature18306

    A coherent picture of vision
    journal, November 2015


    Ionic transport in hybrid lead iodide perovskite solar cells
    journal, June 2015

    • Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F.
    • Nature Communications, Vol. 6, Issue 1
    • DOI: 10.1038/ncomms8497

    Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite
    journal, July 2016


    Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells
    journal, July 2014

    • Jeon, Nam Joong; Noh, Jun Hong; Kim, Young Chan
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    Evidence for conical intersection dynamics mediating ultrafast singlet exciton fission
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    • Nature Physics, Vol. 11, Issue 4
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    Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications
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    Charge-carrier dynamics in vapour-deposited films of the organolead halide perovskite CH 3 NH 3 PbI 3−x Cl x
    journal, January 2014

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    Thermochromism of bromotellurates( iv ): experimental insights
    journal, January 2019

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    • New Journal of Chemistry, Vol. 43, Issue 9
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    Wave packet theory of dynamic absorption spectra in femtosecond pump–probe experiments
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    Density functional theory + U modeling of polarons in organohalide lead perovskites
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    • AIP Advances, Vol. 6, Issue 12
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    Grain boundaries in CdTe thin film solar cells: a review
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    Large polarons in lead halide perovskites
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    Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
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    High-performance photovoltaic perovskite layers fabricated through intramolecular exchange
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    Screening in crystalline liquids protects energetic carriers in hybrid perovskites
    journal, September 2016


    Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
    journal, June 2017


    Methodologies for high efficiency perovskite solar cells
    journal, June 2016


    Thermochromism of bromotellurates( iv ): experimental insights
    journal, January 2019

    • Shayapov, Vladimir R.; Usoltsev, Andrey N.; Adonin, Sergey A.
    • New Journal of Chemistry, Vol. 43, Issue 9
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      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.