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

摘要

Electronic structures and carrier transport properties were studied based on ab-initio calculations for Au/ZnO/Au and Mg/ZnO/Mg two-probe models. QuanUun-mcchanically stable structures were obtained by density functional calculations. Electron transmission spectra and current-voltagerncharacteristics 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.