title: Interface structure in Cu/Ta2O5/Pt resistance switch: a first-principles study.
abstract: The interface structures of a Cu/Ta2O5/Pt resistance switch under various oxidation conditions have been examined from first-principles. The O-rich Cu/Ta2O5 interface is found to be stable within a wide range of O chemical potentials. In this interface structure, a considerable number of interface Cu atoms tend to migrate to the amorphous Ta2O5 (a-Ta2O5) layer, which causes the formation of the Cu2O layer. The interface Cu atoms become more ionized with an increase in the interface O concentration and/or temperature. These ionized Cu(+) ions could function as one of the main sources for the formation of conduction filaments in the Cu/a-Ta2O5/Pt resistance switch. In contrast, the ionization of the interface Cu atoms is not observed in the Cu/crystal-Ta2O5 interface primarily due to the much lower Cu ionic conductivity in crystal-Ta2O5 than that in amorphous state. In addition, the Pt electrode could not be ionized, irrespective of the interface O concentration and temperature. The formation of interface O vacancies in Pt/Ta2O5 is always energetically more stable than that in Cu/Ta2O5, which may be partly responsible for the cone shape of conduction filament formed in the Cu/a-Ta2O5/Pt resistance switch, where the base of the cone lies on the Pt/Ta2O5 interface.
authors.affiliation: Department of Materials Engineering, The University of Tokyo , Tokyo, Japan.
authors.forename: Bo
authors.initials: B
authors.lastname: Xiao
authors.forename: Satoshi
authors.initials: S
authors.lastname: Watanabe
keywords: Cu ionization; amorphous Ta2O5; interface O concentration; interface structure; metal−oxide heterostructure; resistance switch