Li9Se3N as a Promising Novel Solid State Electrolyte for All Solid State Li-Ion Batteries

作者：S. P. Timilsina, V. Brousseau-Couture, Michel Côté · 发表于：ECS Meeting Abstracts · 年份：2025 · DOI：10.1149/ma2025-013199mtgabs

Solid-state electrolytes are pivotal for the development of all-solid-state Li-ion batteries, offering broad electrochemical stability and high ionic conductivity. We present Li9Se3N(LSeN), a novel selenium-based inorganic compound, as a potential solid-state electrolyte. LSeN's high lithium content and three-dimensional Li+ diffusion channels make it a compelling candidate for energy storage. Using first-principles calculations, we evaluated its chemical and electrochemical stability, revealing slight thermodynamic instability (0.015 eV/atom above the convex hull) and an oxidation potential of 1.89 V. Ab initio molecular dynamics (AIMD) simulations predict exceptional ionic conductivity of 4.2 ×10-2 S/cm at room temperature with a low activation energy of 0.17 eV. Nudged Elastic Band (NEB) calculations identified a minimal migration energy barrier of 0.19 eV, linked to a coordinated three Li-atom motion. These findings underscore LSeN's potential as a high-performance ionic superconductor for next-generation battery technologies.