Interface electronic structures of zinc oxide and metals: First-principle study

Electronic structures and carrier transport properties were studied based oil ab-initio calculations for Au/ZnO/Au and Mg/ZnO/Mg two-probe models, Quantum-mechanically stable structures were obtained by density functional calculations. Electron transmission spectra and current-voltage characteristics were calculated based on a non-equilibrium Green function method with the relaxed structures. It was found that the electronic structures of the idealized models were a Schottky contact for the Au/ZnO/Au interface and an ohmic contact for the Mg/ZnO/Mg interface. (c) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.