Atomic and Electronic Structures of Metal-Rich Noncentrosymmetric ZrOx.

The atomic and electronic structures of metal-rich noncentrosymmetric zirconium oxide synthesized by the ion beam sputtering of a metallic target in an oxygen atmosphere has been studied by X-ray photoelectron spectroscopy, Raman scattering, spectral ellipsometry, and quantum-chemical simulation. It has been established that ZrOx < 2 consists of ZrO2, metallic Zr, and zirconium suboxides ZrOy. The stoichiometry parameter of ZrOy has been estimated. It has been shown that the optical properties of ZrOx < 2 are determined by metallic Zr. A model of fluctuation of the width of the band gap and a potential for electrons and holes in ZrOx < 2 based on spatial fluctuations of the chemical composition has been proposed. [ABSTRACT FROM AUTHOR]