Perfect Spin-Filtering in 4H-TAHDI-Based Molecular Devices: the Effect of N-Substitution
WU Qiu-Hua1 , ZHAO Peng1** , LIU De-Sheng2,3
1 School of Physics and Technology, University of Jinan, Jinan 2500222 School of Physics, Shandong University, Jinan 2501003 Department of Physics, Jining University, Qufu 273155
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.
出版日期: 2014-10-31
:
73.23.-b
(Electronic transport in mesoscopic systems)
85.65.+h
(Molecular electronic devices)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
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2014, Vol. 31 
