Metal-adlayer-stabilized ZnO(0001) surfaces: Toward a new growth mode for oxides

摘要

First-principles total energy calculations were performed for clean and In-rich ZnO(0001) surfaces. The calculations indicate that Zn adlayers themselves are not energetically favorable, but that In can form a stable adlayer in Zn-rich conditions. This result opens the possibility that In may serve as a surfactant for the growth of ZnO.