Fast Lithium Ion Diffusion in Brownmillerite $\mathrm{Li}_{x}\mathrm{{Sr}_{2}{Co}_{2}{O}_{5}}$ (2402.17557v3)

Abstract: Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high hopping attempt frequency are the keys to achieve fast ion diffusion in solids. Taking advantage of the oxygen-vacancy channel in $\mathrm{Li}{x}\mathrm{{Sr}{2}{Co}{2}{O}{5}}$, we show that migration barriers of lithium ion are as small as 0.28~0.17eV depending on the lithium concentration rates. Our first-principles calculation also investigated hopping attempt frequency and concluded the room temperature ionic diffusivity and ion conductivity is high as ${10}^{-7}\sim{10}^{-6}~\mathrm{{cm}^{2}~s^{-1}}$ and ${10}^{-3}\sim{10}^{-2}~\mathrm{S\cdot{cm}^{-1}}$ respectively, which outperform most of perovskite-type, garnet-type and sulfide Li-ion solid-state electrolytes. This work proves $\mathrm{Li}{x}\mathrm{{Sr}{2}{Co}{2}{O}{5}}$ as a promising super-ionic conductor.