Electronic Structure and Optical Properties of ZnO with Antisite Defects

Abstract

We investigate the electronic structures and optical properties of ZnO with antisite defects OZn using the density function pseudopotential method. Our results show that the Fermi level shifts into the conduction band after introducing one or two OZn defects into ZnO supercell, indicating that the system displays a metallic-like characteristic. Moreover, the antisite defects lead to a redshift of the optical absorption edge and obvious optical absorption in the visible light region. Especially, the optical properties are influenced by the configurations of two OZn defects in our considered ZnO supercell. The strongest optical absorption occurs when the two defects are connected by-Zn-O-Zn-bond in the ab plane. These findings are possibly applicable for designing new optoelectronic and photoelectrochemical devices with improved low energy light absorption.