Nanomaterials, Vol. 11, Pages 2713: Ultrahigh Spin Filter Efficiency, Giant Magnetoresistance and Large Spin Seebeck Coefficient in Monolayer and Bilayer Co-/Fe-/Cu-Phthalocyanine Molecular Devices
Nanomaterials doi: 10.3390/nano11102713
The spin related electrical and thermoelectric properties of monolayer and bilayer MPc (M = Co, Fe, Cu) molecular devices in a parallel spin configuration (PC) and an anti-parallel spin configuration (APC) between the V-shaped zigzag-edged graphene nanoribbon electrodes and the center bilayer MPc molecules are investigated by combining the density functional theory and non-equilibrium Green’s function approaches. The results show that there is an ultrahigh spin filter efficiency exceeding 99.99995% and an ultra-large total conductance of 0.49996G0 for FePc-CoPc molecular devices in PC and a nearly pure charge current at high temperature in an APC and a giant MR ratio exceeding 9.87 × 106% at a zero bias. In addition, there are pure spin currents for CuPc and FePc molecular devices in PC, and an almost pure spin current for FePc molecular devices in an APC at some temperature. Meanwhile, there is a high SFE of about 99.99585% in a PC and a reserved SFE of about −19.533% in an APC and a maximum MR ratio of about 3.69 × 108% for the FePc molecular device. Our results predict that the monolayer and bilayer MPc (M = Co, Fe, Cu) molecular devices possess large advantages in designing high-performance electrical and spintronic molecular devices.
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