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

Abstract

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.