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Electronic transport properties of a quinone-based molecular switch

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Abstract

In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I-V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.

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Authors and Affiliations

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

    Ya-Peng Zheng, Bao-An Bian & Pei-Pei Yuan

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  1. Ya-Peng Zheng
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  2. Bao-An Bian
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  3. Pei-Pei Yuan
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Correspondence to Bao-An Bian.

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Zheng, YP., Bian, BA. & Yuan, PP. Electronic transport properties of a quinone-based molecular switch. Eur. Phys. J. B 89, 191 (2016). https://doi.org/10.1140/epjb/e2016-60980-2

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  • DOI: https://doi.org/10.1140/epjb/e2016-60980-2

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