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Spin-polarized transport properties in some transition metal dithiolene complexes
Vu Thi Thu Huong1, Truong Ba Tai, Jyh-Chiang Jiang
1Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. minh.nguyen@kuleuven.be.
Abstract:
Spin filtering materials are of great current interest in part due to their applications in molecular electronics. In this study, we carried out a theoretical investigation on the charge transport properties of transition metal (TM) dithiolene complexes with TM = Ni, Fe and Mn by using non-equilibrium Green's function/density functional theory (NEGF-DFT) methods. The characteristics of current-voltage and spin-resolved transmission spectra pointed out that Ni complexes are non-polarized, while Fe and Mn complexes exhibit high polarization and can be regarded as excellent candidates for spin-filtering materials with high spin-filtering efficiency. These differences were rationalized on the basis of electron delocalization over the molecular junction of the partial distribution of α- and β-spin molecular projected self-consistent Hamiltonian (MPSH) orbitals, and also the first eigenchannels of molecular junctions.
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