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Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study

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Abstract

The energetic stability, atomic and electronic structures of γ-graphyne and its derivatives (γ-GYs) with extended carbon chains were investigated as a function of chain length by density functional calculations in this work. The studied γ-GYs consist of hexagon carbon rings connected by linear chains with C atoms n = 0–22. We predict that the even-numbered C chains of γ-GYs consist of alternating single and triple C-C bonds (polyyne), energetically more stable than the odd-numbered C chains made of continuous C-C double bonds (polycumulene). The calculated electronic structures indicate that γ-GYs can be either metallic (odd n) or semiconductive (even n) depending on the parity of the number of C chain atoms. The semiconducting γ-GYs are predicted to have ~1.2 eV direct band gaps and 0.1–0.2 effective electron masses independent of the chain length. Thus introducing sp carbon atoms into sp 2-based graphene provides a novel way to open up band gaps without doping and defects while maintaining small electron masses critical to good transport properties.

The typical atomic model of graphyne (middle) as well as their band gaps (left) and electron density (right)

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Acknowledgments

The authors are grateful for financial supports from “Shanghai Pujiang Talent” program (12PJ1406500), “Shanghai High-tech Area of Innovative Science and Technology (14521100602)”, STCSM; “Key Program of Innovative Scientific Research” (14ZZ130) and “Key Laboratory of Advanced Metal-based Electrical Power Materials”, the Education Commission of Shanghai Municipality. X. L. thanks the Fundamental Research Funds for the Central University of China (Grant Nos. N110105001 and N120505001). X. Z. thanks National Natural Science Foundation of China (Grant Nos. 51202137, 61240054, and 11274222). Computations were done using Hujiang HPC facilities at USST, Shanghai Supercomputer Center, and National Supercomputing Center in Shenzhen, PR China.

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Authors and Affiliations

  1. Institute of Materials Physics and Chemistry, College of Sciences, Northeastern University, No.3-11, Wenhua Road, Shenyang, 110819, People’s Republic of China

    Baoqian Chi, Xiaowu Li & Xuming Qin

  2. Department of Physics and Materials Genome Institute, Shanghai University, 99 Shangda Road, Shanghai, 200444, People’s Republic of China

    Baoqian Chi, Yi Liu, Xuming Qin & Xinluo Zhao

  3. School of Materials Science and Engineering, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai, 200093, People’s Republic of China

    Yi Liu, Jingcheng Xu, Chen Sun & Chenghao Bai

  4. College of Sciences, Shenyang Ligong University, Shenyang, 110159, People’s Republic of China

    Baoqian Chi

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  1. Baoqian Chi
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Correspondence to Yi Liu or Xiaowu Li.

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Chi, B., Liu, Y., Li, X. et al. Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study. J Mol Model 21, 154 (2015). https://doi.org/10.1007/s00894-015-2700-7

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