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  4. Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
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research article

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Osterbacka, Nicklas
•
Erhart, Paul
•
Falletta, Stefano  
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October 13, 2020
Chemistry Of Materials

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. We demonstrate that spin-orbit coupling (SOC) has a significant impact on the energetics of the polaronic states. In particular, we find that SOC disfavors electron localization and leads to different polaronic geometries. Additionally, by carrying out thermodynamic integration, we show that small electron polarons are thermally stabilized in CsPbBr3. The small energy differences between the localized and delocalized electronic states could possibly reconcile the apparently conflicting properties of high charge-carrier mobilities and low recombinations rates.

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Type
research article
DOI
10.1021/acs.chemmater.0c02345
Web of Science ID

WOS:000580949200033

Author(s)
Osterbacka, Nicklas
Erhart, Paul
Falletta, Stefano  
Pasquarello, Alfredo  
Wiktor, Julia
Date Issued

2020-10-13

Publisher

AMER CHEMICAL SOC

Published in
Chemistry Of Materials
Volume

32

Issue

19

Start page

8393

End page

8400

Subjects

Chemistry, Physical

•

Materials Science, Multidisciplinary

•

Chemistry

•

Materials Science

•

lead-iodide perovskites

•

halide perovskites

•

charge localization

•

hole

•

recombination

•

mobilities

•

lifetimes

•

diffusion

•

dynamics

•

exchange

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
November 24, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/173502
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