Electronic and optical properties of ZnO: first principle investigations

Abstract

Dielectric function and optical properties of oxide zinc (ZnO) nanostructure are studied by the first-principle computational within the framework of the density functional theory (DFT) using SIESTA code. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. Band structure, PDOS, real and imaginary parts of dielectric function, reflectance and absorbance has been calculated. A comparison with the previous studies has been made.