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Crown oxygen-doping graphene with embedded main-group metal atoms

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Abstract

Different main-group metal atoms embedded in crown oxygen-doping graphene (metal@OG) systems are studied by the density functional theory. The binding energies and electronic structures are calculated by using first-principles calculations. The binding energy of metal@OG system mainly depends on the electronegativity of the metal atom. The lower the value of the electronegativity, the larger the binding energy, indicating the more stable the system. The electronic structure of metal@OG arouses the emergence of bandgap and shift of Dirac point. It is shown that interaction between metal atom and crown oxygen-doping graphene leads to the graphene’s stable n-doping, and the metal@OG systems are stable semiconducting materials, which can be used in technological applications.

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Authors and Affiliations

  1. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, 100876, P.R. China

    Liyuan Wu, Qian Wang & Pengfei Lu

  2. School of Physics and Telecommunication Engineering, Shaanxi Sci-Tech University, Hanzhong, 723001, Shaanxi, P.R. China

    Chuanghua Yang

  3. School of Science, Beijing University of Posts and Telecommunications, Beijing, 100876, P.R. China

    Ruge Quhe

  4. Beijing Computational Science Research Center, Beijing, 100084, P.R. China

    Pengfei Guan

  5. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, P.R. China

    Pengfei Lu

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  1. Liyuan Wu
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  2. Qian Wang
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  3. Chuanghua Yang
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  4. Ruge Quhe
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  5. Pengfei Guan
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Correspondence to Pengfei Lu.

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Wu, L., Wang, Q., Yang, C. et al. Crown oxygen-doping graphene with embedded main-group metal atoms. Eur. Phys. J. B 91, 46 (2018). https://doi.org/10.1140/epjb/e2018-80396-2

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  • DOI: https://doi.org/10.1140/epjb/e2018-80396-2

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