Charge and spin thermoelectric transport in benzene-based molecular nano-junctions: a quantum many-body study

Within the Coulomb blockade regime, our study delves into the charge, spin, and thermoelectric transport characteristics of a benzene-based molecular nano-junction using the Pauli master equation and linear response theory. The charge- and spin-transport studies show strong negative differential conductance features in the current-voltage (I-V) characteristics for the ortho and meta connections of electrodes on either side. Contrarily, the para-connection displays Coulomb staircase behavior. By exploring spin current behavior in the presence of spin-polarized electrodes or an external Zeeman field, we establish a methodology that facilitates precise control over the specific spin flow. Various charge and spin thermoelectric transport coefficients have been studied with varying chemical potentials. We focus on spin-polarized conductance, the Seebeck coefficient, and the figure of merit. By adjusting electrode polarization or employing an external magnetic field, we achieve an impressive peak value for the spin thermoelectric figure of merit, approximately 4.10. This outcome underscores the strategic value of harnessing both spin-polarized electrodes and external magnetic fields within the domain of spin caloritronics. The schematic diagram of electrode-molecule-electrode junction, the spin figure of merit by varying magnetic field and spin polarized electrodes.