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    Defect engineering of the electronic transport through cuprous oxide interlayers

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    Type
    Article
    Authors
    Fadlallah, Mohamed M.
    Eckern, Ulrich
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-06-03
    Online Publication Date
    2016-06-03
    Print Publication Date
    2016-07
    Permanent link to this record
    http://hdl.handle.net/10754/611778
    
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    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.
    Citation
    Defect engineering of the electronic transport through cuprous oxide interlayers 2016, 6:27049 Scientific Reports
    Sponsors
    We acknowledge financial support by the Deutsche Forschungsgemeinschaft (through TRR 80). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
    Publisher
    Springer Nature
    Journal
    Scientific Reports
    DOI
    10.1038/srep27049
    PubMed ID
    27256905
    arXiv
    1605.04171
    Additional Links
    http://www.nature.com/articles/srep27049
    ae974a485f413a2113503eed53cd6c53
    10.1038/srep27049
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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