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 , whereas a show a pressure dependence 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 (), reflectivity (), and the real part of the refractive index () at high pressure are also presented.