Unraveling the dynamic behaviors of BF4-based ionic liquids at the SnO2/FAPbI(3) 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/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).