Theoretical insights into interfacial stability and ionic transport of Li2OHBr solid electrolyte for all-solid-state batteries.

ABSTRACT: Li-rich antiperovskite materials are promising candidates as inorganic solid electrolytes (ISEs) for all-solid-state Li-ion batteries (ASSLIBs). However, the material faces several pressing issues for its application, concerning the phase stability and electrochemical stability of the synthesized material and the Li-ion transport mechanism in it. Herein, we performed first-principles computational studies on the phase stability, interfacial stability, defect chemistry, and electronic/ionic transport properties of Li2OHBr material. The calculation results show that the Li2OHBr is thermodynamically metastable at 0 K and can be synthesized experimentally. This material exhibits a wider intrinsic electrochemical stability window (0.80-3.15 V) compared with sulfide solid electrolytes. Moreover,

SUBMITTER: Liu B 

PROVIDER: S-EPMC9716346 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature