The effect of Ag adsorption on the structural, electronic, and optical properties of the ZnO(101̅0) surface: A first-principles study

• The formation of Ag adatoms on the ZnO(101̅0) surface is energetically very favored.
• The adsorption of Ag atoms induces charge transfer from the adsorbed atoms to the surface.
• The adsorption of Ag atoms decreases significantly the work function of the ZnO(101̅0) surface.
• The adsorption of Ag atoms enhances the visible and UV optical absorption of the ZnO(101̅0) surface.
• The adsorption of Ag atoms can greatly enhance the photocatalytic properties of the ZnO(101̅0) surface and nanostructures.

The effect of the Ag adsorption on the structural, electronic and optical properties of the clean ZnO(101̅0) surface was investigated using the first principles method. The obtained results show that adsorbed Ag atoms transfer charge to the surface which results in a charge accumulation in near-surface region accompanied with a decrease of the work function. On the other hand, our results show that the adsorption of Ag atoms leads also to the new optical absorption peaks in the visible region which could improve ZnO photocatalytical properties.

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