(376h) Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach

This study highlights the application of 3D hybrid organic-inorganic perovskites (HOIPs) for use in lithium-ion battery electrode applications. Demand for more efficient electrochemical storage materials is rising year by year in a wide range of practical applications. HIOPs have attracted intensive attention for many applications mainly due to the highly versatile nature of perovskites as well as their solution-processability at low temperatures. The use of perovskite in Li-ion batteries has only been recently examined as most studies so far have focused on the use of HOIPs for optoelectronic applications. Specifically, most recent studies have examined the use of lead based HOIPs, which possess a number of possible environmental concerns due to the toxicity of lead. Thus, in this study, we use DFT to investigate lithium intercalation in alternative tin based perovskites (ASnX₃, where A = MA⁺, FA⁺, and Cs⁺ and X = Cl^-, Br^-, and I^-). We characterize the performance of these perovskites for Li-ion applications by considering the intercalation voltage for lithium as well as the structural distortions incurred by the SnX₆ octahedra.