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We investigate the stability of Cu-exposed ZnO(0001) surface structures in an oxygen environment using density functional theory and the method of ab initio atomistic thermodynamics. A two-dimensional phase diagram is constructed which identifies stable surface structures as a function of the copper and oxygen chemical potentials. Two structures with a ( √ 3 ×√3)R30◦ unit cell are found to be prominently stable at intermediate oxygen and copper chemical potentials. These phases are characterized by a single adlayer of Cu4O3 and Cu12O13 stoichiometry on ZnO(0001). We rationalize recent experimental observations in the literature in terms of our results.

Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures