Analyzing of Energy Band and Density of States of ZnO

Abstract

The electronic structure of ZnO is calculated by using an accurate full-potential linear plane-wave based on the density function theory and WIN2K package. The curves of energy band and density of states of ZnO are gained. The energy gap is 0.9eV that is better some of the computed results by theory approaches and smaller than the experimental value obtained by X spectra. After analyzing it is known that the coulomb repulsion between 3d state of Zn and 2p state of O is very strong leading to the increase in the energy of O2p and the energy gap become smaller.