Investigation of the electrical and optical properties of iridium oxide by reflectance FTIR spectroscopy and density functional theory calculations

Abstract

Variable angle reflectance FTIR spectroscopy was used to investigate the optical properties of iridium oxide thin films deposited on glass substrates in the near-IR spectral region. The reflectance was studied as a function of incident angle and wavenumber for p-polarized radiation. The Drude free-electron model along with the Fresnel equations of reflection were utilized to fit the experimental reflectance FTIR data to determine the plasma frequency and electronic scattering time of this conducting metal oxide thin film. These experimental studies were complemented by density functional theory (DFT) calculations of the electronic and optical properties of iridium oxide. The calculations used the crystal structure of iridium oxide with periodic boundary conditions. These theoretical studies yielded the optical band gap, Fermi energy, charge carrier concentration, effective electron mass, plasma frequency and the conduction band orbital character of iridium oxide. The computed dependence of the optical band gap, Fermi energy, charge carrier concentration and the plasma frequency on compression or expansion of the iridium oxide unit cell was investigated.