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Negative differential resistance and rectification effect of the benzoquinone molecules junction sandwiched between the graphene nanoribbon electrodes

  • Regular Article - Mesoscopic and Nanoscale Systems
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Abstract

Based on the first-principles calculation method combining the density functional theory (DFT) and the nonequilibrium Green’s function (NEGF) method, the negative differential resistance (NDR) and rectification effect of the benzoquinone molecules junction sandwiched between the graphene nanoribbon electrodes are systematically investigated. The current of the device with the central o-benzoquinone and p-benzoquinone molecule has been demonstrated to decrease with the increase of the bias voltage in the range of [± 0.9 V, ± 1.5 V] and [± 0.6 V, ± 1.1 V], respectively, exhibiting a significant NDR effect. In addition, the interesting NDR effect of the device with the central carbon (C) and nitrogen (N) connected o- and p-benzoquinone molecules has been observed in the bias voltage range of [0.9 V, 1.2 V] and [\(-0.8\) V, \(-1.0\) V] , respectively. The current of the device with the central sulfur (S) and oxygen (O) connected o- and p-benzoquinone molecules should decrease with the increase of the bias voltage at the regime of [0.8 V, 1.0 V] while that should be forbidden when a negative bias voltage is applied, illustrating an interesting rectification effect, and the maximum rectification ratio is observed to be up to 57.85 and 55.85, respectively. The obtained NDR and rectification effect are physically explained from the integral of the transmission coefficient in the bias voltage window and the distribution of the real space charge density, and the demonstrated results are believed to be vital for the designing of the molecular switches, molecular rectifying devices and negative differential resistance devices based on benzoquinone molecules junction.

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Acknowledgements

We thank Profs. Heping Zhao, Guanghui Zhou and Xi Yang for insightful discussions. This work was supported by the National Natural Science Foundation of China (Grant Nos. 11664010 and 11264013), the Hunan Provincial Natural Science Foundation of China (Grant Nos. 2017JJ2217 and 12JJ4003), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant Nos. 18A293 and 14B148), the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province, and the Research Program of Jishou University (Grant Nos. JGY201851, Jdy1849 and Jdy19039).

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Authors and Affiliations

  1. College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou, 416000, China

    Min Zuo, Wenhu Liao, Dan Wu, Li’e Lin & Hong Yang

  2. College of Information Science and Engineering, Jishou University, Jishou, 416000, China

    Wenhu Liao & Yangming Cheng

  3. Key Laboratory of Mineral Cleaner Production and Exploit of Green Functional Materials in Hunan Province, Jishou University, Jishou, 416000, China

    Wenhu Liao & Hong Yang

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  1. Min Zuo
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  2. Wenhu Liao
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  6. Hong Yang
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All authors listed have made a substantial, direct and intellectual contribution to the work, and approved it for publication.

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Correspondence to Wenhu Liao.

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Zuo, M., Liao, W., Wu, D. et al. Negative differential resistance and rectification effect of the benzoquinone molecules junction sandwiched between the graphene nanoribbon electrodes. Eur. Phys. J. B 94, 26 (2021). https://doi.org/10.1140/epjb/s10051-020-00023-5

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