The optimized two-probe geometry of an FePc molecule sandwiched between two N-doped AGNR electrodes. Here, the label “N” stands for the doping site, the blue vertical lines denote the scattering region, and d (about 8.53 Å) stands for the optimized lattice constant of N-doped AGNR electrodes.
The calculated spin-resolved I-V curves of FePc molecular junction. The black and blue lines stand for the current of spin-down and spin-up electrons, respectively. For clarity, the right above inset is the I-V curve for the spin-up electrons in smaller scale.
(a) The energy dependent spin-resolved transmission spectra of FePc molecular junction. The blue and black curves stand for the transmission of the spin-up and spin-down electrons, respectively. Empty triangles denote the molecular projected self-consistent Hamiltonian eigenvalues. (b) Contour plots of eigenfunctions. Here, the top panel stands for two eigenfunctions of the scattering region, which contribute the transmission peaks A and B. The perturbed HOMO and LUMO of the FePc molecular projected self-consistent Hamiltonian in the scattering region are illustrated in the bottom panel.
The bias dependent transmission spectra of FePc molecular junction. (a) 0.0 V, (b) 0.14 V, and (c) 0.5 V. Here, the red vertical dotted line labels the Fermi level and the purple shadow area stands for the integral energy range under the applied bias. (d)–(f) Schematic illustration of the molecular projected self-consistent Hamiltonian eigenvalues in scattering region relative to these discrete bands in two N-doped armchair GNRs with bias voltages of 0.0, 0.14, and 0.5 V, respectively.
(a) FePc molecular junction with N-doped 11-AGNR electrodes (W = 11). (b) The corresponding spin-resolved I-V curves.
Three examined GNR electrodes. (a) AGNR (W = 13, N dopant locates at the off-center site), (b) ZGNR (W = 10), (c) GNR with the mixed armchair and zigzag edges. Here, d1, d2, and d3 are 8.53, 4.95, and 17.06 Å, respectively, which stand for the optimized lattice constant of three different N-doped GNR electrodes.
The spin-resolved transmission coefficients (T↑ and T↓ in G0), SFE (in %) at zero bias, and the currents of the spin-down electrons at two bias voltages (I↓(V1) and I↓(V2) in μA) for the FePc molecular junctions with three different GNR electrodes, as shown in Fig. 6.
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