Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization
Artikel i vetenskaplig tidskrift, 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.

Författare

Nicklas Österbacka

Chalmers, Fysik, Kondenserad materie- och materialteori

Paul Erhart

Chalmers, Fysik, Kondenserad materie- och materialteori

Stefano Falletta

Ecole Polytechnique Federale de Lausanne (EPFL)

Alfredo Pasquarello

Ecole Polytechnique Federale de Lausanne (EPFL)

Julia Wiktor

Chalmers, Fysik, Kondenserad materie- och materialteori

Chemistry of Materials

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

Vol. 32 19 8393-8400

Ämneskategorier

Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi

Annan elektroteknik och elektronik

Den kondenserade materiens fysik

DOI

10.1021/acs.chemmater.0c02345

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Senast uppdaterat

2023-12-12