title: High spin-filter efficiency and Seebeck effect through spin-crossover iron-benzene complex.
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.
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Yan
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Liping
authors.initials: L
authors.lastname: Zhou
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Jue-Fei
authors.initials: JF
authors.lastname: Cheng
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Zhongqian
authors.initials: Z
authors.lastname: Wen
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Qin
authors.initials: Q
authors.lastname: Han
authors.affiliation: College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China.
authors.forename: Xue-Feng
authors.initials: XF
authors.lastname: Wang