Simulation of Absorbing Properties of Co-Doped ZnO Based on Density Functional Theory

Abstract

Based on first-principles method of density functional theory, the electronic structures and absorbing properties of pure ZnO system and Co doped ZnO have been calculated. Meanwhile, the relationships between electronic structures and absorbing properties are investigated. The results show that the absorbing properties of Co doped ZnO improved significantly compared to pure ZnO system. Absorption frequency peak moves to low frequency and two absorption band appear at 425.6nm and 802.7nm, combining the absorbing properties of experimental results of Co-doped ZnO. The theoretical results have offered theoretical data for the designing and application of of ZnO which is a new type of wave absorbing material and is subjected to an extensive concern. Meanwhile, the calculated results also enable more precise monitoring and controlling during the growth of ZnO material.