ABSTRACT
P2S5 compound contributes to the electrolyte materials of lithium-sulfur batteries. The structure is classified into triclinic symmetric, which has a large unit cell. The electronic properties are revealed in this chapter, including band structure, atom-dominated band, charge density, and atom, orbital-decomposed density of states. The system possesses a large indirect bandgap of https://www.w3.org/1998/Math/MathML"> E g i ∼ 2.544 eV https://s3-euw1-ap-pe-df-pch-content-public-p.s3.eu-west-1.amazonaws.com/9781003263807/e5faa576-f116-4e1c-9292-d7f0ebdbea1b/content/C012_equ_0001.tif" xmlns:xlink="https://www.w3.org/1999/xlink"/> , which might be smaller than the threshold frequency. These characteristics are available in comprehending the general structure of materials.
