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First-Principles Study On Photoswitching Behavior In Single Molecule Junction

Author

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  • BAO-AN BIAN

    (School of Science, Jiangnan University, Wuxi 214122, P. R. China†School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China)

  • YA-PENG ZHENG

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

  • PEI-PEI YUAN

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

  • BIN LIAO

    (#x2021;College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, P. R. China)

  • YU-QIANG DING

    (#x2020;School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China)

Abstract

We carry out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a diarylethene-based molecule sandwiched between two Au electrodes. This molecular switch can be reversed between open and close forms by using light stimulation. We analyze the switch behavior of these two forms through the current–voltage curves, transmission spectra and molecular projected self-consistent Hamiltonian. It has been found that the current of the close form is significantly larger than the open form, and there is a large and stable switch ratio in a wide bias window. This result indicates that this molecule can become one of the good candidates for optical molecular switch in the future.

Suggested Citation

  • Bao-An Bian & Ya-Peng Zheng & Pei-Pei Yuan & Bin Liao & Yu-Qiang Ding, 2018. "First-Principles Study On Photoswitching Behavior In Single Molecule Junction," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 25(03), pages 1-7, April.
  • Handle: RePEc:wsi:srlxxx:v:25:y:2018:i:03:n:s0218625x18500701
    DOI: 10.1142/S0218625X18500701
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