High spin-filter efficiency and Seebeck effect through spin-crossover iron–benzene complex

Electronic structures and coherent quantum transport properties are explored for spin-crossover molecule iron-benzene Fe(Bz)2 using density functional theory combined with non-equilibrium Green’s function. High- and low-spin states are investigated for two different lead-molecule junctions. It is fo...

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Veröffentlicht in:The Journal of chemical physics 2016-04, Vol.144 (15), p.154304-154304
Hauptverfasser: Yan, Qiang, Zhou, Liping, Cheng, Jue-Fei, Wen, Zhongqian, Han, Qin, Wang, Xue-Feng
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Sprache:eng
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Zusammenfassung:Electronic structures and coherent quantum transport properties are explored for spin-crossover molecule iron-benzene Fe(Bz)2 using density functional theory combined with non-equilibrium Green’s function. High- and low-spin states are investigated for two different lead-molecule junctions. It is found that the asymmetrical T-shaped contact junction in the high-spin state behaves as an efficient spin filter while it has a smaller conductivity than that in the low-spin state. Large spin Seebeck effect is also observed in asymmetrical T-shaped junction. Spin-polarized properties are absent in the symmetrical H-shaped junction. These findings strongly suggest that both the electronic and contact configurations play significant roles in molecular devices and metal-benzene complexes are promising materials for spintronics and thermo-spintronics.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4946803