FIRST-PRINCIPLES STUDY ON PHOTOSWITCHING BEHAVIOR IN SINGLE MOLECULE JUNCTION

Bao-An Bian, Ya-Peng Zheng (), Pei-Pei Yuan (), Bin Liao () and Yu-Qiang Ding ()
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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

Surface Review and Letters (SRL), 2018, vol. 25, issue 03, 1-7

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.

Keywords: First-principles; molecular switch; electronic transport (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1142/S0218625X18500701

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