High-Pressure Electronic Structure and Optical Properties of N-Doped ZnO

Abstract

The electronic structures and optical properties of N-doped ZnO under high pressure have been investigated using first-principles methods. The pressure effects on the lattice parameters, electronic band structures, and partial density of states (PDOS) of crystalline N-doped ZnO are calculated up to 8 GPa. The lattice parameters a, and c are decreases by 0.062 and 0.091 Å, respectively. 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.