Influence of pressure on electronic and optical properties of phosphorus-doped ZnO

Abstract

In this work, the geometrical, electronic structure and optical properties of P-doped ZnO under high pressures have been investigated using first-principles methods. The pressure effects on the lattice parameters, electronic band structures, and partial density of states of crystalline P-doped ZnO are calculated up to 8 GPa. Moreover, the evolution of the dielectric function, absorption coefficient (αω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.