| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Perfect Spin-Filtering in 4H-TAHDI-Based Molecular Devices: the Effect of N-Substitution |
| WU Qiu-Hua1, ZHAO Peng1**, LIU De-Sheng2,3 |
1School of Physics and Technology, University of Jinan, Jinan 250022
2School of Physics, Shandong University, Jinan 250100
3Department of Physics, Jining University, Qufu 273155
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| Cite this article: |
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WU Qiu-Hua, ZHAO Peng, LIU De-Sheng 2014 Chin. Phys. Lett. 31 107302 |
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Abstract Based on the non-equilibrium Green's function formalism and spin-polarized density functional theory calculations, we investigate the spin transport properties of HDI and terahydrotetraazahexacene diimide (4H-TAHDI) with two ferromagnetic zigzag-edge graphene nanoribbon electrodes. Compared with HDI, four carbon atoms in the hexacene part of 4H-TAHDI are substituted by nitrogen atoms. The results show that the nitrogen substitution can improve significantly the spin-filtering performance and 4H-TAHDI can be used as a perfect spin filter. Our study indicates that suitable chemical substitution is a possible way to realize high-efficiency spin filters.
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Published: 31 October 2014
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| PACS: |
73.23.-b
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(Electronic transport in mesoscopic systems)
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85.65.+h
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(Molecular electronic devices)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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