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).

Automated summary

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).