Unraveling the dynamic behaviors of BF4-based ionic liquids at the SnO2/FAPbI3 interface using ab initio molecular dynamics simulations

Unraveling the dynamic behaviors of BF4-based ionic liquids at the SnO2/FAPbI3 interface using ab initio molecular dynamics simulations

Ab initio molecular dynamics simulations are performed to unravel the complex dynamic behaviors of BF4-based ionic liquids (ILs) at the SnO2/FAPbI3 interface. Specifically, the BMIM+BF4− IL not only eliminates the density of states induced by oxygen vacancies in SnO2, but also significantly increase...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2023-08, Vol.25 (31), p.20777-20781
Hauptverfasser: Han, Jinge, Xiao, Hongbin, Guo, Yanru, Liu, Xue, Zang, Zhigang, Li, Ru
Format: Artikel
Sprache:eng
Schlagworte:
Iodine
Ion migration
Ionic liquids
Molecular dynamics
Tin dioxide
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Zusammenfassung:Ab initio molecular dynamics simulations are performed to unravel the complex dynamic behaviors of BF4-based ionic liquids (ILs) at the SnO2/FAPbI3 interface. Specifically, the BMIM+BF4− IL not only eliminates the density of states induced by oxygen vacancies in SnO2, but also significantly increases the iodine ion migration energy barrier in FAPbI3.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp02148c