title: Defect engineering of the electronic transport through cuprous oxide interlayers.
abstract: The electronic transport through Au-(Cu2O)n-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.
authors.affiliation: Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany.|Centre for Fundamental Physics, Zewail City of Science and Technology, Giza, Egypt.|Physics Department, Faculty of Science, Benha University, Benha, Egypt.
authors.forename: Mohamed M
authors.initials: MM
authors.lastname: Fadlallah
authors.affiliation: Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany.
authors.forename: Ulrich
authors.initials: U
authors.lastname: Eckern
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl