High-throughput computational design of electrode-electrolyte interface for solid-state Li-ion batteries

All-solid-state lithium-ion batteries have attracted significant interest for their enhanced safety compared with conventional batteries employing an organic liquid electrolyte. However the interfacial reaction between electrodes and electrolyte can hinder the transport of charge carriers, thus degrading the battery performance. In this work, we present a systematic high-throughput screening method to identify coatings to maintain interface stability during battery operation. Promising coating materials are rapidly selected from computational databases containing a vast collection of inorganic materials. Material candidates found in this work consist of known electrode coatings as well as a list of promising compounds for further testing. We demonstrate that our approach is an efficient way to predict and evaluate functional coatings for a high performance solid state battery design.