摘要
Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS$HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.
Due to the magnetic bistability, single-molecule spin-crossover（SCO） complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here,we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin（LS） and high-spin（HS） states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS■HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments.According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF（LS） state to the ON（HS） state. Moreover,the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.
基金
the National Key Research & Development Program of China (No.2016YFA0200600) and the National Natural Science Foundation of China (No.21873088 and No.11634011). Computational resources are provided by Chinese Academy Sciences, Shanghai and University of Science and Technology Supercomputer Centers.
