Space–Charge Layer Effect at Interface between Oxide Cathode and Sulfide Electrolyte in All-Solid-State Lithium-Ion Battery

We theoretically elucidated the characteristics of the space–charge layer (SCL) at interfaces between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS-LIBs) and the effect of the buffer layer interposition, for the first time, via the calculations with density functional theory (DFT) + U framework. As a most representative system, we examined the interfaces between LiCoO2 cathode and β-Li3PS4 solid electrolyte (LCO/LPS), and the LiCoO2/LiNbO3/β-Li3PS4 (LCO/LNO/LPS) interfaces with the LiNbO3 buffer layers. The DFT+U calculations, coupling with a systematic procedure for interface matching, showed the stable structures and the electronic states of the interfaces. The LCO/LPS…

• JS
  Japan Society for the Promotion of Science
• NI
  National Institute for Materials Science