Effect of hydrogen adsorption on the electronic and optical properties of the Mg-doped O-terminated ZnO surface
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Date
2015
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Publisher
Elsevier
Abstract
The effect of hydrogen adsorption on the electronic structures and optical properties of undoped and Mg-doped
ZnO 0001
polar surface was investigated using the first principles method. The obtained results show that
hydrogen adsorption is more favored on Mg doped-ZnO 0001
surface than onto the clean surface, and this
makes Mg-doped ZnO and MgxZn1 − xOmore efficient for H storage or gas sensing applications than undoped
ZnO. On the other hand, our results showthat the hydrogen adsorption on theMg doped surface is energetically
very preferable when the surface was prepared under O-rich conditions.We have also examined the effect of H
adsorption on the optical properties of the surface.