Tuning Ionic Conductivity and Stability of Li₁₀SnP₂S₁₂ Solid-State Electrolyte

Solid-State Electrolytes (SSEs) play a critical role in conducting ions between the cathode and anode materials in batteries. Unfortunately, most of the SSEs have not matched the ionic conductivity of their liquid counterparts. But, recent research of new materials has shown SSE can conduct ions at an equivalent or even higher rate. Using density functional theory (DFT), crystal structure, electronic and ionic properties of tin-based superionic conductors are investigated. The systematic study of compositional variation, phase stability, defects chemistry, and the impact on ionic conductivity is performed. This study provides significant insights into the ion conduction mechanism and strategy that can tune the ionic conductivity and stability.

This project was supported in part by COE SJSU, NERSC, and XSEDE.