Defect engineering of the electronic transport through cuprous oxide interlayers
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-06-03
Print Publication Date2016-07
Permanent link to this recordhttp://hdl.handle.net/10754/611778
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AbstractThe 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.
CitationDefect engineering of the electronic transport through cuprous oxide interlayers 2016, 6:27049 Scientific Reports
SponsorsWe 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).
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