First principles study of interface structure and electronic property of Au/SrTiO3(001)

First principles method is carried out to study the interface structure and electronic property of nine probable Au/SrTiO3(001) models. It is revealed that besides O or Ti vacancies having to exist in the interface, the interface energy and bonding nature are strongly dependent on the atomic configurations at interface. Such interfacial configurations in which each Au atom in the upper Au layer bonds with each O atom in the TiO2-terminated SrTiO3(001) under layer would be preferable to be formed. From the analysis of the electronic structure of the defective Au/SrTiO3(001) interfaces, the interactions between Au and various vacancies on SrTiO3(001) interface are very different.