Unraveling the dynamic behaviors of BF4-based ionic liquids at the SnO2/FAPbI3 interface using ab initio molecular
Jinge Han1, Hongbin Xiao1,2, Yanru Guo1
1Key Laboratory of Optoelectronic Technology & Systems (Ministry of Education), College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China. xiaohongbin@cqu.edu.cn.
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.
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