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  4. Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites
 
research article

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

Cannelli, Oliviero  
•
Wiktor, Julia
•
Colonna, Nicola  
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April 21, 2022
The Journal of Physical Chemistry Letters

A comprehensive microscopic description of thermally induceddistortions in lead halide perovskites is crucial for their realistic applications, yetstill unclear. Here, we quantify the effects of thermal activation in CsPbBr3nanocrystals across length scales with atomic-level precision, and we provide aframework for the description of phase transitions therein, beyond the simplisticpicture of unit-cell symmetry increase upon heating. The temperature increasesignificantly enhances the short-range structural distortions of the lead halideframework as a consequence of the phonon anharmonicity, which causes the excessfree energy surface to change as a function of temperature. As a result, phasetransitions can be rationalized via the soft-mode model, which also describesdisplacive thermal phase transitions in oxide perovskites. Ourfindings allow toreconcile temperature-dependent modifications of physical properties, such as changesin the optical band gap, that are incompatible with the perovskite time- and space-average structures.

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Type
research article
DOI
10.1021/acs.jpclett.2c00281
Web of Science ID

WOS:000793694400010

Author(s)
Cannelli, Oliviero  
Wiktor, Julia
Colonna, Nicola  
Leroy, Ludmila  
Puppin, Michele  
Bacellar, Camila
Sadykov, Ilia
Krieg, Franziska
Smolentsev, Grigory
V. Kovalenko, Maksym
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Date Issued

2022-04-21

Publisher

AMER CHEMICAL SOC

Published in
The Journal of Physical Chemistry Letters
Volume

13

Issue

15

Start page

3382

End page

3391

Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

structural phase-transitions

•

x-ray-absorption

•

halide perovskites

•

conductivity

•

nanocrystals

•

distortions

•

temperature

•

challenges

•

crystal

•

cspbbr3

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

Available on Infoscience
June 6, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/188375
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