The effect of Cu on O adsorption on a ZnO(0001) surface: a first-principles study

Abstract

Density functional theory and a pseudopotential plane-wave approach are employed to study the effect of Cu on the adsorption of O on a ZnO(0001) surface. The results show that the Cu adlayer enhances the adsorption of O on ZnO(0001). The energetically favored configuration for Cu and O co-adsorption on ZnO(0001) is that the Cu adatoms are located at the face-centered cubic (fcc) hollow sites, while O adatoms are at the top site of the Zn-terminated ZnO(0001) surface. The possible interchange between Cu adatoms and substrate Zn atoms in the ZnO(0001)-(2 × 2) ideal surface is also examined. The result suggests that the diffusion of Cu into the ZnO substrate is not favorable under equilibrium conditions. © IOP Publishing Ltd.