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

• Published in: Computational materials science 2010-11, Vol.50 (1), p.98-104
• Main Authors: ZHAO, K. L, CHEN, D, LI, D. X
• Format: Article
• Language: English
• Subjects: Atomic structure; Bonding; Chemical bonds; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Gold; Interface structure and roughness; Mathematical models; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Thin films and multilayers; Titanium dioxide; Vacancies
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2010.07.012

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.