The effects of substitutional doping on Cu vacancy formation in CuO(111): a density functional theory study.

Using density functional theory (DFT) calculations, we examined the effects of substitutional doping on the formation of Cu vacancies in CuO(111). Upon replacing coordinatively unsaturated O with other elements (N, F, P, S, and Cl) and calculating the formation energies, we found that compared to the undoped surface, Cu vacancy formation is most favorable in the F-doped surface and least favorable in the N-doped CuO(111) surface. In addition, we found that in most cases, vacancy formation of the coordinatively saturated Cu has higher vacancy formation energy than coordinatively unsaturated Cu atoms.