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Transition Metal-Containing Molecular Devices: Controllable Single-spin Negative Differential Thermoelectric Resistance Effects under gate voltages

Abstract

Based on the non-equilibrium Green's function method combined with the density functional theory, we investigate the spin-resolved transport through transition metal(TM)(=Cr, Mn, Fe and Ru)-containing molecular devices in presence of zigzag graphene nanoribbon (ZGNR) electrodes. The selectivity of carbon-carbon covalent bonds to wave functions results in a perfect spin-filtering property near the Fermi level. Moveover, the single-spin quantum interference results in the emergence of the Fano and Breit-Wigner resonant peaks in the transmission spectrum. Under a temperature gradient, the single-spin electric current exhibits a remarkable negative differential thermoelectric resistance (NDTR) in the Ru-complex molecular device, which originates from the Fano asymmetry of the single-spin transmission peak near Fermi level. A gate voltage allows for a precise control for the single-spin NDTR in the Ru-complex molecular device.

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Publication details

The article was received on 14 Nov 2018, accepted on 07 Feb 2019 and first published on 07 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07049K
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Transition Metal-Containing Molecular Devices: Controllable Single-spin Negative Differential Thermoelectric Resistance Effects under gate voltages

    X. Yang, F. Tan, Y. Dong, H. Yu and Y. Liu, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP07049K

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