The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(0001̄)

Abstract

Recently, a new mechanism for the stabilization of the polar surfaces of ZnO has been proposed. This mechanism involves the transfer of electrons between the (0001) and $\text{(0001̄)}$ surface. In the current study an alternative mechanism involving the adsorption of water onto the polar surfaces has been investigated using ab initio all electron, hybrid density-functional theory. On the basis of the current study, such a stabilization mechanism can be ruled out at low-temperatures and low-partial pressure of water. In addition, we present evidence that the $\mathrm{ZnO}\text{(0001̄)–}\mathrm{O}$ surface may be a gas sensor for hydrogen.