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

Shundong Yuan,Yudou Wang,Zhijie Xu,Shiyan Wang,Long Yang,Diansheng Wang,Zhaoyang Kong,Qidan Ling

doi:10.3390/mi9030095

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.

Highlights

The molecular device is thought to be the substitute for the silicon-based microelectronic device for application in future computers
Our previous work showed that thethe spin-dependent electron transport may be be influenced by the molecular configuration for ethynyl-linked biferrocene molecule the influenced by the molecular configuration for ethynyl-linked biferrocene molecule
It should be noted that the current values of model M1 show an opposite. This may be attributed to the different energy level structures between M1 and M2 as discussed in the characteristic compared to our results in the previous work [35], in which the current values of model following text

Summary

Introduction

The molecular device is thought to be the substitute for the silicon-based microelectronic device for application in future computers. It is necessary to use a theoretical simulation to investigate the electron transport for the specific models of molecular spin devices so that the experimental results and the working. It is necessary to use a theoretical simulation to investigate the electron transport for the specific models of molecular spin devices so that the experimental results mechanism can bemechanism understood.can. Our previous work showed that thethe spin-dependent electron transport may be be influenced by the molecular configuration for ethynyl-linked biferrocene molecule [35]. The spin-dependent electron transport properties of ferrocene-based molecules linked to Au electrodes by the thiolated terminal ethynyl groups, as shown, are. The spin-dependent electron transport properties of ferrocene-based molecules linked to Au electrodes by the thiolated terminal ethynyl groups, as shown, are investigated using the theoretical.

Computational

Results

V states are presented in Figure

V are plotted in Figure

Highest

Conclusions