Nicklas Österbacka¹, Paul Erhart¹, Stefano Falletta², Alfredo Pasquarello², Julia Wiktor^1*

1 Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden

2 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: julia.wiktor@chalmers.se

DOI10.24435/materialscloud:y5-kt [version v1]

Publication date: Dec 01, 2020

How to cite this record

Nicklas Österbacka, Paul Erhart, Stefano Falletta, Alfredo Pasquarello, Julia Wiktor, Small electron polarons in CsPbBr3, Materials Cloud Archive 2020.154 (2020), https://doi.org/10.24435/materialscloud:y5-kt

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:15266babc5ee44d53895dcd80104bc04	643 Bytes	Description of the files
polaronsCsPbBr3.tar.gz MD5md5:ca41b1a0364945c2e40f0b741c5776c9	22.0 MiB	Archive containing various polaronic configurations

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External references

Keywords

halide perovskites polarons CsPbBr3