The investigation of Ag/ZnO interface system by first principle: The structural, electronic and optical properties

Abstract Ag/ZnO interfaces have been investigated for both of Zn-termination and O-termination by the first principle based on density functional theory. Our calculations demonstrate that the Ag atoms go inward from the Ag/ZnO interface, and the Zn and O atoms are all move outward bulk in the Zn-termination interface, and the changes are just opposite for O-termination. These behaviors are in agreement with the other studies in literatures. Furthermore, an expansion situation is observed in the first two Zn-O bilayer and first three Ag monolayers for both of Zn-termination and O-termination interfaces by comparing with the pure ZnO(0001) and Ag(111) surfaces. Moreover, the valence-band both of O-2 p and Zn-3 d states of Ag/ZnO interface gradual close to Femi level as the Zn, O atoms locate at the deeper layer for Zn-termination, but it is the other way round for O-termination. Calculated absorption spectrum indicates that the absorption intensity of Zn-termination interface is stronger than that of O-termination in the lower energy range (visible light region). These properties of ZnO surfaces are also evaluated for comparison with interfaces.