Structural characterization and electronic structure of Li$_{3}$ClO glasses for solid-state Li-ion batteries

TL;DR

This study models the amorphous structure and electronic properties of Li₃ClO glasses, revealing insights into their potential as solid-state electrolytes for Li-ion batteries, including stability and band gap characteristics.

Contribution

It provides a first-principles analysis of the structure and electronic properties of Li₃ClO glasses, comparing them to crystalline forms and assessing their stability for battery applications.

Findings

Glass has a slightly reduced band gap compared to crystal.

Structural modeling shows amorphous characteristics via radial distribution functions.

Electrochemical stability against Li metal is evaluated.

Abstract

Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present work we use a first principles method to model the amorphous structure of the glass. We characterize the structure by means of radial distribution functions, radial disctributions functions and coordination numbers. We compare to their crystalline counterparts. The electronic structure of the glass is compared to that of the crystalline material. The band gap of the glass appears to be slighly reduced compared to that of the crystal. We also investigate the chemical stability of the glass against Li metal electrode. The electrochemical stability of the glassy electrolite is evaluated against Li metal.