First-principles simulation insights of electronic and optical properties: Li 6 PS 5 Cl system.

We perform the electronic and optical properties of the Li 6 PS 5 Cl 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 Li 6 PS 5 Cl compound can be useful for extensive applications in all-solid-state batteries and optoelectronic. Our theoretical investigation of Li 6 PS 5 Cl material will encourage further studies to fully comprehend the diverse phenomena for other emerging materials.