Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 25, Issue 31, Pages 20777-20781Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3cp02148c
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Ab initio molecular dynamics simulations were performed to uncover the complex dynamic behaviors of BF4-based ionic liquids (ILs) at the SnO2/FAPbI(3) 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 FAPbI(3).
Ab initio molecular dynamics simulations are performed to unravel the complex dynamic behaviors of BF4-based ionic liquids (ILs) at the SnO2/FAPbI(3) 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 FAPbI(3).
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