Influence of Surfaces on Ion Transport and Stability in Antiperovskite Solid Electrolytes at the Atomic Scale.

ABSTRACT: Antiperovskites are generating considerable interest as potential solid electrolyte materials for solid-state batteries because of their promising ionic conductivity, wide electrochemical windows, stability, chemical diversity and tunability, and low cost. Despite this, there is a surprising lack of a systematic study of antiperovskite surfaces and their influence on the performance of these materials in energy storage applications. This is rectified here by providing a comprehensive density functional theory investigation of the surfaces of M₃OX (M = Li or Na; X = Cl or Br) antiperovskites. Specifically, we focus on the stability, electronic structure, defect chemistry, and ion transport properties of stable antiperovskite surfaces and how these contribute to the overall perfor

SUBMITTER: Dutra ACC 

PROVIDER: S-EPMC11539102 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature