Defect engineering of the electronic transport through cuprous oxide interlayers
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016-06-03Online Publication Date
2016-06-03Print Publication Date
2016-07Permanent link to this record
http://hdl.handle.net/10754/611778
Metadata
Show full item recordAbstract
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 ReportsSponsors
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 NatureJournal
Scientific ReportsPubMed ID
27256905arXiv
1605.04171Additional Links
http://www.nature.com/articles/srep27049ae974a485f413a2113503eed53cd6c53
10.1038/srep27049
Scopus Count
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