Formulation of Li-metal-halide (LMX) solid state electrolytes through extensive first principles modelling

Abstract

Lithium-metal-halides (LMX) are getting more and more attractive as a potential class of solid-state electrolytes (SSEs) to enable high-performance all solid-state batteries (ASSBs), owing to their high oxidation potentials, good ductility, and reasonable resilience to humidity. However, reported LMX materials use high-cost metals with limited resources. Here in this work, we have carried out extensive first principles modelling to identify potential compounds by screening a wide range of LMX systems involving green and low-cost metals with large resources. This leads to the identification of several highly attractive candidates based on LiMX₃, Li₂MX₄, Li₃MX₆ and Li₆MX₈, which are suitable to enable high energy density solid batteries using high-voltage cathodes.