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

Baoan Bian (), Jingjuan Yang, Xiaoxiao Han, Haifeng Shi and Yuqiang Ding
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Baoan Bian: School of Science, Jiangnan University
Jingjuan Yang: School of Science, 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

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 8, 1-7

Abstract: 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.

Keywords: Mesoscopic; and; Nanoscale; Systems (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-90269-3

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