First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material

Abstract

Using ab initio MD simulations and energy calculations, we investigate the diffusivity, stability, and electrochemical window of the recently discovered superionic conductor Li10GeP2S12. We provide an explanation for the observed wide electrochemical stability of Li10GeP2S12 and demonstrate that Li10GeP2S12 is a 3D, rather than 1D. ion conductor.