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

X-ray photoelectron spectroscopy (XPS) is widely used to determine the chemical and electronic states of atoms within a material. Additionally, the 531 eV binding energy feature often ascribed to oxygen vacancies or oxygen deficient regions can instead be readily explained by the O 1s electrons from water molecules strongly bound to the exposed ZnO surface (i.e., chemisorbed, as distinct from more loosely bound water) or surface oxygen passivated with hydrogen.

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• 1 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).
• 2 This feature has been vaguely ascribed to oxygen vacancies or oxygen deficient regions for many decades.
• 3 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.

This work deepens our understanding of the fundamental laws governing the universe, from subatomic particles to cosmic structures.

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