Progress, challenges and perspectives of computational studies on glassy superionic conductors for solid-state batteries

Abstract

Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, computational material techniques with the advantage of low research cost are being widely utilized for understanding, effectively screening and discovering battery materials. In consideration of the rising importance and contributions of computational study in glassy SSE materials, this work summarizes the common computational methods utilized for studying amorphous inorganic materials, reviews the recent progress in the computational investigations of lithium and sodium sulfide-type glasses for solid-state batteries, and outlines our understanding of the challenges and future perspective regarding them. We hope this review will facilitate and accelerate the future computational screening and discovery of more glassy-state SSE materials for solid-state batteries.