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

TL;DR

This paper reviews computational methods and recent progress in studying glassy sulfide-based solid-state electrolytes for batteries, highlighting challenges and future directions to accelerate material discovery.

Contribution

It summarizes current computational techniques and recent findings on lithium and sodium sulfide glasses, providing insights into challenges and future perspectives in the field.

Findings

Computational methods effectively screen glassy SSE materials.

Recent progress in lithium and sodium sulfide glasses for batteries.

Identified challenges and future directions for computational studies.

Abstract

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