Abstract
Based on the first-principles density functional theory combined with the non-equilibrium Green's function method, we have studied the spin-polarized and thermospin-polarized transport properties of phthalocyanine (Pc) dimer based molecular junction with different transition metal (TM = Mn, Fe, Co, Ni) atoms. Our results show that the spin-polarized and thermospin-polarized transport properties can be effectively tuned by changing the central TM atoms, and only the MnPc dimer system exhibits perfect spin/thermal-spin filtering and sizeable giant magnetoresistance (GMR)/thermal-GMR effects. Meantime, the MnPc dimer system reveals a low-bias negative differential resistance effect under the parallel magnetic configuration. These findings suggest that the MnPc dimer system has great potential in developing the high-performance multifunctional spintronic and spin caloritronic devices.
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