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Combined effects of defects and hydroxyl groups on the electronic transport properties of reduced graphene oxide

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Abstract

The effects of four typical defects on the hydroxyl groups’ migration and the conductivity of graphene have been studied using density functional theory and nonequilibrium Green’s function formalism. An obvious anisotropy of the diffusion barriers along different paths is correlated to the symmetric behavior of spin-polarized charge density around the defects. The migration energy scenario indicates that the defects effectively hinder the hydroxyl groups’ migration toward them, indicating that most hydroxyl groups could be stabilized outside the defect region in reduced graphene oxide. Through the electronic transport calculations and local density of states analysis, hydroxyl groups locating outside of the defect region will cause the transport channels near the Fermi level to disappear and reduce the conductance considerably.

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Acknowledgments

This work is supported National Basic Research Program of China (2013CB934800), National Natural Science Foundation of China (Grant Nos. 51302094 and 51101064), and Fundamental Research Funds for the Central Universities, HUST (2014TS037). Rong Chen acknowledges the Thousand Young Talents Plan and Program for Changjiang Scholars and Innovative Research Team in University. The calculations are done at the Texas Advanced Computing Center (TACC) in the University of Texas in Austin (http://www.tacc.utexas.edu).

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Authors and Affiliations

  1. State Key Laboratory of Digital Manufacturing Equipment and Technology and School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, Hubei, People’s Republic of China

    Xiao Liu & Rong Chen

  2. State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, Hubei, People’s Republic of China

    Yanwei Wen, Bin Shan & Z. Chen

  3. Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, TX, 75080, USA

    Bin Shan & Kyeongjae Cho

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  1. Xiao Liu
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  2. Yanwei Wen
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  5. Z. Chen
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Correspondence to Z. Chen or Rong Chen.

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Liu, X., Wen, Y., Shan, B. et al. Combined effects of defects and hydroxyl groups on the electronic transport properties of reduced graphene oxide. Appl. Phys. A 118, 885–892 (2015). https://doi.org/10.1007/s00339-014-8805-5

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