Theoretical and experimental design in the study of sulfide-based solid-state battery and interfaces

In recent years, due to the increasing demand for portable electronic devices, rechargeable solid-state battery technology has developed rapidly. Lithium-ion batteries are the systems of choice, offering high energy density, flexible and lightweight design, and longer lifespan than comparable battery technologies. Therefore, a better understanding of the relationship between electrochemical mechanism and structural properties from theory and experiment will enable us to accelerate the development of high-performance and security batteries. This review discusses the interplay between theoretical calculation and experiment in the study of lithium ion battery materials. We introduce the application of theoretical calculation method in solid-state batteries through the combination of theory and experiment. We present the concept and assembly technology of solid-state batteries are reviewed. The basic parameters of solid-state electrolytes, especially sulfide-based solid-state electrolytes and their interface mechanisms with highvoltage cathode materials, are analyzed by theoretical methods. We present an overview on the scientific challenges, fundamental mechanisms, and design strategies for solid-state batteries, especially focusing on the issues of stability on solid-state electrolytes and the associated interfaces with both cathode and electrolyte. Owing to the theoretical models, we can not only reveal the unprecedented mechanism from the atomic scale, but also analyze the interface problems in the battery thoroughly, thus effectively designing more promising electrolyte and interface coating materials. It blazed a new trial for engineering an interphase with improved interfacial compatibility for a long-term cyclability. (c) 2023 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.

Automated summary

This review discusses the interplay between theoretical calculation and experiment in the study of lithium ion battery materials. The application of theoretical calculation method in solid-state batteries is introduced, and the concept and assembly technology of solid-state batteries are reviewed. The analysis of basic parameters of solid-state electrolytes, especially sulfide-based solid-state electrolytes and their interface mechanisms with high-voltage cathode materials, is carried out using theoretical methods. The review also presents an overview on the scientific challenges, fundamental mechanisms, and design strategies for solid-state batteries, with a focus on stability issues of solid-state electrolytes and associated interfaces.