Interfacial compatibility design of high-performance electrolytes for SiCO-based all-solid-state lithium battery

Abstract As a new type of Lithium-ion batteries technology, all-solid-state Lithium-ion battery is regarded as one of the cutting-edge directions for new-generation battery technology. The biggest challenge of solid-state Li battery technology is that interface compatibility and stability problems must be solved urgently. In this paper, we specialize in the overall design of solid electrolyte interfacial compatibility and study the interfacial compatibility and stability by calculating the interfacial region interactions, charge transfer, adhesion energy, adsorption energy, interface formation energy, diffusion barrier, and density of states changes through the first nature principle. We conclude that LLZO solid-state electrolytes exhibit excellent interfacial properties, and interfacial compatibility and stability are further improved after doping. This paper shows a theoretical framework for exploiting novel electrolyte materials in all-solid-state battery.