title: Relating Electronic and Geometric Structure of Atomic Layer Deposited BaTiO3 to its Electrical Properties.
abstract: Atomic layer deposition allows the fabrication of BaTiO3 (BTO) ultrathin films with tunable dielectric properties, which is a promising material for electronic and optical technology. Industrial applicability necessitates a better understanding of their atomic structure and corresponding properties. Through the use of element-specific X-ray absorption near edge structure (XANES) analysis, O K-edge of BTO as a function of cation composition and underlying substrate (RuO2 and SiO2) is revealed. By employing density functional theory and multiple scattering simulations, we analyze the distortions in BTO's bonding environment captured by the XANES spectra. The spectral weight shifts to lower energy with increasing Ti content and provides an atomic scale (microscopic) explanation for the increase in leakage current density. Differences in film morphologies in the first few layers near substrate-film interfaces reveal BTO's homogeneous growth on RuO2 and its distorted growth on SiO2. This work links structural changes to BTO thin-film properties and provides insight necessary for optimizing future BTO and other ternary metal oxide-based thin-film devices.
authors.forename: Jan
authors.initials: J
authors.lastname: Torgersen
authors.forename: Shinjita
authors.initials: S
authors.lastname: Acharya
authors.forename: Anup Lal
authors.initials: AL
authors.lastname: Dadlani
authors.forename: Ioannis
authors.initials: I
authors.lastname: Petousis
authors.forename: Yongmin
authors.initials: Y
authors.lastname: Kim
authors.forename: Orlando
authors.initials: O
authors.lastname: Trejo
authors.affiliation: Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.
authors.forename: Dennis
authors.initials: D
authors.lastname: Nordlund
authors.forename: Fritz B
authors.initials: FB
authors.lastname: Prinz