First-principles simulation insights of electronic and optical properties: Li6PS5Cl system

Abstract

We perform the electronic and optical properties of the Li₆PS₅Cl compound using first-principles calculation. The featured physical and chemical pictures and orbital hybridizations in all Li–S and P–S chemical bonds are clearly exhibited, such as the optimized geometry, the quasi-particle energy spectra, the band-decomposed charge densities, and the van Hove singularities in the density of states. Furthermore, the calculated results of the presence and absence of electron–hole interactions in optical responses are achieved successfully through the dielectric function, the energy loss functions, the absorption coefficients, and the reflectance spectra. The Li₆PS₅Cl compound can be useful for extensive applications in all-solid-state batteries and optoelectronic. Our theoretical investigation of Li₆PS₅Cl material will encourage further studies to fully comprehend the diverse phenomena for other emerging materials.