Investigation of the stability of the interface structure between LiC₆ and β-Li₃PS₄ by first-principles calculations

Abstract

The stability of the LiC₆/β-Li₃PS₄ interface was examined by performing calculations within the density functional theory framework. The calculated adhesion energy of the interface was 4.8 eV·nm⁻², indicating that the LiC₆(100) and β-Li₃PS₄(010) surfaces were joined the same strength as the interface with the cathode electrode. Lithium ions were periodically present near the LiC₆/β-Li₃PS₄ interface.