Unraveling the dynamic behaviors of BF 4 -based ionic liquids at the SnO 2 /FAPbI 3 interface using ab initio molecular dynamics simulations.

Ab initio molecular dynamics simulations are performed to unravel the complex dynamic behaviors of BF 4 -based ionic liquids (ILs) at the SnO 2 /FAPbI 3 interface. Specifically, the BMIM + BF 4 - IL not only eliminates the density of states induced by oxygen vacancies in SnO 2 , but also significantly increases the iodine ion migration energy barrier in FAPbI 3 .