Tuning the Electronic Structure and Optical Properties of S-Doped ZnO under Pressure

In this work, the geometrical, electronic structures and optical properties of S-doped ZnO at high pressures have been investigated. The pressure effects on the lattice parameters, the electronic band structures, and partial density of states (PDOS) of crystalline S-doped ZnO are calculated up to 10 GPa by performing density functional calculations. Within the studied pressure range, the lattice parameters have the strongest pressure dependence with Δ c = 0.152\; , whereas a show a pressure dependence Δ a = 0.075\; of up to 10 GPa. The non-uniform pressure dependence of the lattice parameters may imply that the sample undergoes anisotropic compression with pressure. The electronic structure of S-doped ZnO under high pressure is also discussed. Moreover, the evolution of the dielectric function, absorption coefficient ( α (ω ) ), reflectivity ( R(ω ) ), and the real part of the refractive index ( n(ω ) ) at high pressure are also presented.