title: A first-principles study of ultrathin nanofilms of MgO-supported TiN.
abstract: As a first step towards a microscopic understanding of supported ultrathin nanofilms of TiN, we present state-of-the-art density-functional theory (DFT) calculations to investigate the interfacial properties of the TiN/MgO system as a function of film thickness. Optimized atomic geometries, energetics, and analysis of the electronic structure of the TiN/MgO systems are reported. In particular, we find that the work function of 1 ML of TiN(100) on MgO(100) exhibits a significant decrease, rationalized by the large surface dipole moment formation due to the changes in charge densities at the interface of this system. This decrease in the work function of TiN/MgO systems (as compared to pristine MgO(100) surface) could well benefit their application in metal-oxide-semiconductor devices as an ideal gate-stack material.
authors.affiliation: Department of Materials Science and Engineering, Yonsei University, Seoul, Korea.
authors.forename: Ren-Qin
authors.initials: RQ
authors.lastname: Zhang
authors.forename: Chang-Eun
authors.initials: CE
authors.lastname: Kim
authors.forename: Bernard
authors.initials: B
authors.lastname: Delley
authors.forename: Catherine
authors.initials: C
authors.lastname: Stampfl
authors.forename: Aloysius
authors.initials: A
authors.lastname: Soon
mesh_terms: D008277:Magnesium Oxide / Q000737:chemistry*; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D012666:Semiconductors; D014025:Titanium / Q000737:chemistry*
chemical_list: D008277:Magnesium Oxide; C041500:titanium nitride; D014025:Titanium