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Electronic and transport properties of graphene nanoflakes with the protrusion of different widths

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Abstract

Theoretical investigation on the transport properties of graphene nanoflakes (GNFs) with protrusions has been performed with density-functional calculations by considering the influence of the structural symmetry. It is found that GNFs with different widths of protrusions exhibit distinctly different transport properties, depending on whether they are mirror symmetric with respect to the midplane (σ) between the two edges. For the symmetric models, electrons primarily pass through the edges of the GNFs with a small transmission probability. On the contrary, the electrons prefer to transit along one side of the GNFs with a high probability in the asymmetric models. Therefore, the conductivity of asymmetric models is greater than that of symmetric models.

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Funding

This research was supported by Zhejiang Provincial Natural Science Foundation of China under Grant (LQ20B030012, LY19B030006), National Natural Science Foundation of China (51861145202, 5182121), and Key Laboratory of Yarn Materials Forming and Composite Processing Technology, Zhejiang Province (MTC-2020-07).

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Authors and Affiliations

  1. MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science & Engineering, Zhejiang University, Hangzhou, 310027, China

    Na Cheng & Binyang Du

  2. Key Laboratory of Yarn Materials Forming and Composite Processing Technology, Jiaxing University, Jiaxing, 314001, China

    Na Cheng, Liuyue Zhang, Jianwei Zhao & Yuanyuan He

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  1. Na Cheng
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  2. Liuyue Zhang
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  3. Jianwei Zhao
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  4. Yuanyuan He
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  5. Binyang Du
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Correspondence to Jianwei Zhao or Yuanyuan He.

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Cheng, N., Zhang, L., Zhao, J. et al. Electronic and transport properties of graphene nanoflakes with the protrusion of different widths. J Mol Model 26, 229 (2020). https://doi.org/10.1007/s00894-020-04496-0

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  • DOI: https://doi.org/10.1007/s00894-020-04496-0

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