The SIEST-A-RT simulation technique was used to study in detail the As vacancy self-diffusion mechanism in GaAs. It was recalled that vacancy self-diffusion was of fundamental importance for understanding semiconductor nanostructure formation. It was found that the predominant mechanism for both -1 and +1 charge states was a plane-passing jump to the second-nearest neighbour. Contrary to the case of the Ga vacancy, the height of the activation barrier was essentially independent of the charge state. Other, and less likely, diffusion mechanisms were also considered.

Ab initio Characterization of Arsenic Vacancy Diffusion Pathways in GaAs with SIEST-A-RT. F.El-Mellouhi, N.Mousseau: Applied Physics A, 2007, 86[3], 309-