Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation

The effect of different vacancies on the morphology of the O-terminated Cu2O(111) surface has been studied through the first-principles calculations. Our results show that Cu and O vacancies trigger large relaxations and formation of two different facets. Our emulated STM images are in consistent with the experimental STM patterns. A sizeable magnetic moment (∼1.0 μB) was found for surfaces with either Cu or O vacancies. The calculated formation energies of surface vacancies (Efv) indicate that the deficient surfaces are more stable than the stoichiometric O-terminated (1×1)(1×1) surface, which is also in line with our results obtained from ab initio atomistic thermodynamics studies.