skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 9, 2021

Title: Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites

Authors:
; ; ORCiD logo; ORCiD logo; ; ; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1599512
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 101 Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Singh, Harishchandra, Fei, Ruixiang, Rakita, Yevgeny, Kulbak, Michael, Cahen, David, Rappe, Andrew M., and Frenkel, Anatoly I. Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.054302.
Singh, Harishchandra, Fei, Ruixiang, Rakita, Yevgeny, Kulbak, Michael, Cahen, David, Rappe, Andrew M., & Frenkel, Anatoly I. Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites. United States. doi:10.1103/PhysRevB.101.054302.
Singh, Harishchandra, Fei, Ruixiang, Rakita, Yevgeny, Kulbak, Michael, Cahen, David, Rappe, Andrew M., and Frenkel, Anatoly I. Mon . "Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites". United States. doi:10.1103/PhysRevB.101.054302.
@article{osti_1599512,
title = {Origin of the anomalous Pb-Br bond dynamics in formamidinium lead bromide perovskites},
author = {Singh, Harishchandra and Fei, Ruixiang and Rakita, Yevgeny and Kulbak, Michael and Cahen, David and Rappe, Andrew M. and Frenkel, Anatoly I.},
abstractNote = {},
doi = {10.1103/PhysRevB.101.054302},
journal = {Physical Review B},
number = 5,
volume = 101,
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 9, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Charge Carriers in Hybrid Organic–Inorganic Lead Halide Perovskites Might Be Protected as Large Polarons
journal, November 2015


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005


Theoretical Study on Rotational Controllability of Organic Cations in Organic–Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution
journal, November 2017

  • Kanno, Shohei; Imamura, Yutaka; Hada, Masahiko
  • The Journal of Physical Chemistry C, Vol. 121, Issue 47
  • DOI: 10.1021/acs.jpcc.7b07721

Local Polar Fluctuations in Lead Halide Perovskite Crystals
journal, March 2017


Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites
journal, January 2016

  • Leguy, Aurélien M. A.; Goñi, Alejandro R.; Frost, Jarvist M.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 39
  • DOI: 10.1039/C6CP03474H

Understanding the physical properties of hybrid perovskites for photovoltaic applications
journal, July 2017


Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy
journal, December 1987

  • Poglitsch, A.; Weber, D.
  • The Journal of Chemical Physics, Vol. 87, Issue 11, p. 6373-6378
  • DOI: 10.1063/1.453467

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

Effect of Thermal and Structural Disorder on the Electronic Structure of Hybrid Perovskite Semiconductor CH 3 NH 3 PbI 3
journal, July 2016

  • Singh, Shivam; Li, Cheng; Panzer, Fabian
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 15
  • DOI: 10.1021/acs.jpclett.6b01207

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

Recent progress of inorganic perovskite solar cells
journal, January 2019

  • Tai, Qidong; Tang, Kai-Chi; Yan, Feng
  • Energy & Environmental Science, Vol. 12, Issue 8
  • DOI: 10.1039/C9EE01479A

Buckled crystalline structure of mixed ionic salts
journal, November 1993


The chain structure of BaTiO3 and KNbO3
journal, October 1968


How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites
journal, November 2018


Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals
journal, February 2018

  • Akkerman, Quinten A.; Rainò, Gabriele; Kovalenko, Maksym V.
  • Nature Materials, Vol. 17, Issue 5
  • DOI: 10.1038/s41563-018-0018-4

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

Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells
journal, September 2017


Organic Cation Rotation and Immobilization in Pure and Mixed Methylammonium Lead-Halide Perovskites
journal, March 2017

  • Selig, Oleg; Sadhanala, Aditya; Müller, Christian
  • Journal of the American Chemical Society, Vol. 139, Issue 11
  • DOI: 10.1021/jacs.6b12239

Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
journal, August 2017


Designed nonlocal pseudopotentials for enhanced transferability
journal, May 1999


On the origin of ferroelectricity in perovskite-type crystals
journal, April 1966


Light-induced lattice expansion leads to high-efficiency perovskite solar cells
journal, April 2018

  • Tsai, Hsinhan; Asadpour, Reza; Blancon, Jean-Christophe
  • Science, Vol. 360, Issue 6384
  • DOI: 10.1126/science.aap8671

Halide Perovskite Photovoltaics: Background, Status, and Future Prospects
journal, March 2019


Impact of Structural Dynamics on the Optical Properties of Methylammonium Lead Iodide Perovskites
journal, June 2017

  • Panzer, Fabian; Li, Cheng; Meier, Tobias
  • Advanced Energy Materials, Vol. 7, Issue 16
  • DOI: 10.1002/aenm.201700286

Cesium Enhances Long-Term Stability of Lead Bromide Perovskite-Based Solar Cells
journal, December 2015

  • Kulbak, Michael; Gupta, Satyajit; Kedem, Nir
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 1
  • DOI: 10.1021/acs.jpclett.5b02597

Electron–Rotor Interaction in Organic–Inorganic Lead Iodide Perovskites Discovered by Isotope Effects
journal, July 2016


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Multiple-scattering calculations of x-ray-absorption spectra
journal, July 1995


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

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

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites
journal, July 2017


Electron–phonon coupling in hybrid lead halide perovskites
journal, May 2016

  • Wright, Adam D.; Verdi, Carla; Milot, Rebecca L.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11755

Investigating the Role of the Organic Cation in Formamidinium Lead Iodide Perovskite Using Ultrafast Spectroscopy
journal, February 2018

  • Taylor, Victoria C. A.; Tiwari, Devendra; Duchi, Marta
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 4
  • DOI: 10.1021/acs.jpclett.7b03296

Lattice thermal conductivity of organic-inorganic hybrid perovskite CH 3 NH 3 PbI 3
journal, February 2016

  • Qian, Xin; Gu, Xiaokun; Yang, Ronggui
  • Applied Physics Letters, Vol. 108, Issue 6
  • DOI: 10.1063/1.4941921

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


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

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

Near-edge x-ray-absorption fine structure of Pb: A comparison of theory and experiment
journal, June 1993


Introduction: Perovskites
journal, March 2019


Unraveling exciton–phonon coupling in individual FAPbI3 nanocrystals emitting near-infrared single photons
journal, August 2018


Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Theoretical x-ray absorption Debye-Waller factors
journal, July 2007


Temperature Dependence of the Urbach Energy in Lead Iodide Perovskites
journal, February 2019

  • Ledinsky, Martin; Schönfeldová, Tereza; Holovský, Jakub
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 6
  • DOI: 10.1021/acs.jpclett.9b00138

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