Computational Screening of Cathode Coatings for Solid-State Batteries

Computational Screening of Cathode Coatings for Solid-State BatteriesSolid-state batteries are considered the next generation of batteries, but they still suffer from high interfacial resistance.One strategy to mitigate the problem is to use coating.We performed a computational screening to find promising cathode coating compositions.Polyanionic oxides are highlighted for good overall characteristics, and LiH 2 PO 4 , LiTi 2 (PO 4 ) 3 , and LiPO 3 are particularly appealing candidates.Furthermore, factors including oxygen bond covalency and Li content are identified to affect oxidation stability of polyanionic oxide coatings.