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Updated: Jan 29, 2026

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Published on: April 10, 2018
Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric
Xifeng Yang1, Fangxin Tan, Yaojun Dong
1College of Physics and Electronic Engineering, Changshu Institute of Technology, Changshu 215500, China. ysliu@cslg.edu.cn.
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.
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