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High spin-filter efficiency and Seebeck effect through spin-crossover iron-benzene complex
Qiang Yan1, Liping Zhou1, Jue-Fei Cheng1
1College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
Abstract:
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.
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