High spin-filtering and magnetoelectric properties of one-dimensional transition metal.bis(dithiolene) structures

Abstract

The electric, magnetic and transport properties of new one dimensional π-conjugated transition metal.bis.dithiolene (1D-TM.b.DT) structures, were investigated based on density functional theory (DFT) and nonequilibrium Green's function formalism (NEGF). Mn, Co and Ni atoms are considered as TMs in the 1D-TM.b.DT structures. The three 1D-TM.b.DT structures are found to be in square planar geometry. dx2−y2 and dz2 orbitals of the considered TMs remain non-bonding however other d orbitals make π and σ bonds with p orbitals of sulfur atoms. The 1D-Ni.b.DT is a metal and has similar α- and β-spin behaviors, thus has the highest transmission in both spin states. However, the 1D-Co.b.DT and 1D-Mn.b.DT are half-metal with a 100% spin-filtering efficiency at the Fermi level. In addition, 1D-Mn.b.DT has a high magnetic moment of 3.002μB per unit cell. The results indicate that 1D-Co.b.DT and 1D.Mn.b.DT can be suggested as prominent spin-filtering devices.