Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 485, Issue -, Pages 136-141Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jmmm.2019.04.062
Keywords
Spin-charge transport; delta-Graphyne junction; Negative differential resistance; Spin-filtering and rectification; Magnetic configuration
Funding
- National Natural Science Foundation of China (NNSFC) [11774085, 61801520]
- China Postdoctoral Science Foundation [2018M642997]
- Natural Science Foundation of Hunan Province [2018JJ3521]
- Research Foundation of Hunan Provincial Education Commission [16A124]
- Postdoctoral Science Foundation of Central South University [198449]
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Many layered graphene and graphene-like two-dimensional carbon materials have been successively proposed in theory and experiment owing to their exceptional properties and potential applications. By employing the first-principles study, we find that a new graphene-like material, delta-graphyne, whose properties of the zigzag-edged nanoribbon are very similar to those ones of zigzag-edged graphene case. The band structure clearly exhibits a metallic property in non-magnetic state. And we can see a visible spin splitting within the ferromagnetic state, however, spin degeneracy within the antiferromagnetic state. To this end, here we propose a molecular junction based on the zigzag-delta-graphyne nanoribbon symmetrically with additional phenyl rings at both edges. The computational results imply that the device has many good electron transport performances, such as negative differential resistance, spin-filtering and rectification effects, and so on. In particular, the spin-filtering efficiency can be up to 99%, and the maximum of the rectification ratio reaches up to 10(6)%. The mechanisms for these effects are revealed and discussed in terms of the band structure, spin-resolved electron transmission spectrum, the local density of state and the transmission pathway. Therefore, our research results can provide a basis for the experimental preparation of the delta-graphyne-based junction.
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