Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
| Autor: | Nicklas Österbacka, Alfredo Pasquarello, Julia Wiktor, Paul Erhart, Stefano Falletta |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
Coupling General Chemical Engineering Thermodynamic integration 02 engineering and technology General Chemistry Electron 010402 general chemistry 021001 nanoscience & nanotechnology Polaron 01 natural sciences Electron localization function 0104 chemical sciences Delocalized electron Chemical physics Materials Chemistry Condensed Matter::Strongly Correlated Electrons Diffusion (business) 0210 nano-technology Recombination |
| Zdroj: | Chemistry of Materials. 32:8393-8400 |
| ISSN: | 1520-5002 0897-4756 |
| DOI: | 10.1021/acs.chemmater.0c02345 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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