Density functional theory calculations were used to predict the binding energies of clusters formed between lattice vacancies, silicon and oxygen atoms (SixOyVz) and the energy barriers associated with the migration of silicon in germanium in the presence of oxygen. It was predicted that SixOyVz clusters were stable. Literature results suggested that the association of oxygen with silicon and vacancies led to a retardation of silicon diffusion in germanium.

Impact of Oxygen on the Diffusion of Silicon in Germanium: Density Functional Theory Calculations. A.Chroneos, H.Bracht: Semiconductor Science and Technology, 2010, 25[4], 045002