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Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions

1
College of Science, China University of Petroleum, Qingdao 266580, China
2
Research Institute of Experiment and Detection of PetroChina Xinjiang Oilfield Company, Karamay 834000, China
3
College of Materials Science and Engineering, Fujian Key Laboratory of Polymer Materials, Fujian Normal University, Fuzhou 350007, China
*
Authors to whom correspondence should be addressed.
Micromachines 2018, 9(3), 95; https://doi.org/10.3390/mi9030095
Received: 17 January 2018 / Revised: 8 February 2018 / Accepted: 14 February 2018 / Published: 26 February 2018
(This article belongs to the Special Issue Atomic and Molecular Junction for Molecular Electronic Devices)
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Abstract

The spin-dependent electron transport in the ferrocene-based molecular junctions, in which the molecules are 1,3-substituted and 1,3′-substituted ethynyl ferrocenes, respectively, is studied by the theoretical simulation with nonequilibrium Green’s function and density functional theory. The calculated results suggest that the substitution position of the terminal ethynyl groups has a great effect on the spin-dependent current-voltage properties and the spin filtering efficiency of the molecular junctions. At the lower bias, high spin filtering efficiency is found in 1,3′-substituted ethynyl ferrocene junction, which suggests that the spin filtering efficiency is also dependent on the bias voltage. The different spin-dependent transport properties for the two molecular junctions originate from their different evolutions of spin-up and spin-down energy levels. View Full-Text
Keywords: ferrocene; density functional theory; nonequilibrium Green’s function; electron-transport property; spin polarization ferrocene; density functional theory; nonequilibrium Green’s function; electron-transport property; spin polarization
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Yuan, S.; Wang, S.; Kong, Z.; Xu, Z.; Yang, L.; Wang, D.; Ling, Q.; Wang, Y. Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions. Micromachines 2018, 9, 95.

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