articleChemistry of MaterialsJul 3, 2023GREEN OA

Interpretation of Oxygen 1s X-ray Photoelectron Spectroscopy of ZnO

TJTerry J. FrankcombeYLYun Liu

University of Canberra · UNSW Sydney · +1 more institution

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Abstract

X-ray photoelectron spectroscopy (XPS) is widely used to determine the chemical and electronic states of atoms within a material. However, it is often complex to interpret the O 1s region in metal oxides, where an ∼531 eV binding energy feature appears between lattice oxygen (∼530 eV) and oxygen-containing surface species (∼532 eV). This feature has been vaguely ascribed to oxygen vacancies or oxygen deficient regions for many decades. This work employs full-potential density functional theory to calculate the binding energies of the O 1s electrons under two- and three-dimensional periodic boundary conditions as a probe of expected XPS spectra. ZnO is used as an example system. Both bulk crystal regions…

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Topics & keywords

Topics
Keywords
  • X-ray photoelectron spectroscopy
  • Binding energy
  • Oxygen
  • Chemical physics
  • Chemistry
  • Metal
  • Density functional theory
  • Materials science
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