Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
Journal article, 2020

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.

Author

Nicklas Österbacka

Chalmers, Physics, Condensed Matter and Materials Theory

Paul Erhart

Chalmers, Physics, Condensed Matter and Materials Theory

Stefano Falletta

Swiss Federal Institute of Technology in Lausanne (EPFL)

Alfredo Pasquarello

Swiss Federal Institute of Technology in Lausanne (EPFL)

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 32 19 8393-8400

Subject Categories

Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1021/acs.chemmater.0c02345

More information

Latest update

11/25/2020