First-principles study on interfacial reaction of SiCO/LTaO for all-solid-state lithium-ion batteries

Abstract

Silicon oxycarbide is an excellent anode material for all solid batteries, characterized by excellent stability and some oxidation resistance. The structure of the SiCO/LTaO system has been investigated using first principles. We have investigated the electron density, DOS, and energy band structure at the SiCO/LiTaO interface. The calculations note that this particular configuration is expected to be applied to such as lithium-ion batteries and supercapacitors. This work will provide some theoretical support for the difficult problem of lowering impedance in the preparation of all-solid-state lithium-ion batteries.