Ultrahigh spin filter efficiency and large spin Seebeck polarization of binuclear manganese phthalocyanine molecular junctions on nickel electrodes

Abstract

In this paper, we investigated the spin transport properties of binuclear manganese phthalocyanine (Mn2Pc2) spintronic devices sandwiched between two nickel electrodes using the non-equilibrium Green's function method in combination with density functional theory. Based on the calculation results, the Mn2Pc2 device exhibited excellent spin-filtering capabilities, demonstrating an exceptionally high spin filter efficiency (SFE). Irrespective of the parallel or antiparallel orientation of magnetization in the electrodes, we observed that when both manganese atoms were in a spin-up state, the SFE of spin-resolved currents under finite bias and the thermoelectric currents induced by temperature gradients at fixed temperatures were both close to 100%. The large spin Seebeck polarization of the Mn2Pc2 device was also obtained at low reference temperatures. This study explores the potential for developing multifunctional spintronic single-molecule devices using Ni−Mn2Pc2.