Computational prediction of fast ion conductor for all-solid-state lithium-ion batteries: A case study of Li3ZrI6

All-solid-state lithium (Li) ion batteries (ASSLIBs) have attracted widespread attention due to their sufficient energy density and safety. Further advancement of ASSLIBs necessitates the discovery of solid-state electrolyte (SSE) materials. In this work, we conducted a computational investigation utilizing first-principles calculations to identify the functional parameters and interfacial properties of a novel iodide-based ion conductor (Li3ZrI6). The Li3ZrI6 exhibited excellent Li-ion conductivity and robust chemical/electrochemical stability, emerging as a promising SSE candidate. This research could facilitate the pursuit of high-performance SSEs for related applications.