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Issue 9, 2019
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Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

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Abstract

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes. The wave-function mismatch for the single-spin component results in a perfect spin-filtering property near the Fermi level. Moreover, we also observe Fano and Breit–Wigner resonance 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 the Fermi level. A gate voltage allows for a precise control of the single-spin NDTR in the Ru-complex molecular device.

Graphical abstract: Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

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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., 2019,21, 5243-5252

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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, 21, 5243
    DOI: 10.1039/C8CP07049K

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