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

Author

Listed:
  • Baoan Bian

    (School of Science, Jiangnan University)

  • Jingjuan Yang

    (School of Science, Jiangnan University
    School of Chemical and Material Engineering, Jiangnan University)

  • Xiaoxiao Han

    (School of Science, Jiangnan University)

  • Haifeng Shi

    (School of Science, Jiangnan University)

  • Yuqiang Ding

    (School of Chemical and Material Engineering, Jiangnan University)

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.

Suggested Citation

  • Baoan Bian & Jingjuan Yang & Xiaoxiao Han & Haifeng Shi & Yuqiang Ding, 2018. "Switching behavior induced by different substituents of group in single molecular device," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(8), pages 1-7, August.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:8:d:10.1140_epjb_e2018-90269-3
    DOI: 10.1140/epjb/e2018-90269-3
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    Mesoscopic and Nanoscale Systems;

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