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Switching behavior induced by different substituents of group in single molecular device

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Abstract

We investigate the electronic transport properties of photochromic azobenzene-based molecular devices with Au electrodes using non-equilibrium Green’s function and density functional theory. A reversible switching behavior between cis and trans isomerization is found in the device. In addition, the substituent of −NH2 on the right end hydrogen atom of azobenzene molecule reduces the switching ratio of current, consequently the disappearance of switching behavior, while the substituent of −NO2 improves the switching ratio of current. We discuss the different electronic transport induced by different substituents through the transmission spectra, localized density of states, molecular projected self-consistent Hamiltonian and transmission pathways. The observed polarization effect under bias is explained by the evolution of molecular projected self-consistent Hamiltonian of LUMO level. The results indicate that the electron-withdrawing group −NO2 substituting right terminal hydrogen of azobenzene molecule becomes a candidate for improving the performance of molecular device.

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Authors and Affiliations

  1. School of Science, Jiangnan University, Wuxi, 214122, P.R. China

    Baoan Bian, Jingjuan Yang, Xiaoxiao Han & Haifeng Shi

  2. School of Chemical and Material Engineering, Jiangnan University, Wuxi, 214122, P.R. China

    Jingjuan Yang & Yuqiang Ding

Authors
  1. Baoan Bian
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  2. Jingjuan Yang
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  3. Xiaoxiao Han
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  4. Haifeng Shi
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  5. Yuqiang Ding
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Correspondence to Baoan Bian.

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Bian, B., Yang, J., Han, X. et al. Switching behavior induced by different substituents of group in single molecular device. Eur. Phys. J. B 91, 184 (2018). https://doi.org/10.1140/epjb/e2018-90269-3

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