Oxygen Adsorption on Polar and Non-Polar Zn:ZnO Heterostructures from First Principles

Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications, such as oxygen scavengers for food packaging applications. Under atmospheric conditions, ZnO grows on the surface of Zn via an oxidation process. The mechanisms governing Zn oxidation are still not fully understood, with classical oxidation models, such as the Cabrera Mott, underestimating the oxide thickness of Zn:ZnO core-shell structures. In this work, Ab initio DFT calculations were performed to assess the adsorption properties of oxygen molecules on Zn:ZnO heterostructures to help elucidate the mechanisms involved in the growth of a ZnO film on a Zn substrate. Results suggest that the charge transfer mechanism from the Zn:ZnO heterostructures to the adsorbed oxygen layer can be promoted by two different processes: the electronic doping of ZnO due to the formation of the Zn:ZnO interface and the excess surface charge due to the presence of dangling bonds on the as cleaved ZnO.

Automated summary

Zn:ZnO nanostructures have promising applications in fields such as food packaging due to their ability to scavenge oxygen. However, the mechanisms involved in the growth of ZnO on Zn are not fully understood. In this study, ab initio DFT calculations were used to investigate the adsorption properties of oxygen molecules on Zn:ZnO heterostructures. The results suggest that the charge transfer mechanism can be promoted by electronic doping and the presence of dangling bonds on ZnO surfaces.