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Numerical study on the field-emission properties of a graphene–C60 composite

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Abstract

A new model of a graphene–C60 composite is constructed to explore its electronic structure and field-emission characteristics. We investigate the structural stability, energy levels, local electron density distribution, work function, ionization potential, and Mulliken, Hirshfeld, and electrostatic potential fitting (ESP) charges of this composite by using first-principles methods. The results indicate that the electronic structure of the composite can be modulated obviously by applying an external electric field. The energy gap decreases as the electric field is increased, and the change in the local electron density distribution plays the role of a tip emission point. We find that the binding energy increases as the electric field is increased, which confirms that the assembly of graphene and C60 directly improves the stability of the compound and results in excellent semiconducting properties. With the increasing electric field, we also find that the work functions and ionization potentials of this composite decrease linearly, and the Mulliken, Hirshfeld and ESP charge move efficiently. All of those and the change of energy gap and the local electron density distribution show the improvement of graphene–C60 composite’s field emission properties. We conclude that the graphene–C60 composite may be a promising candidate for use in field-emission devices.

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Acknowledgements

The authors acknowledge support from the Six Talent Peaks Project in Jiangsu Province (JXQC-006), a project funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions, the Postgraduate Research and Practice Innovation Program of Jiangsu Province (KYCX18_2225), and the High-Performance Computing Platform of Jiangsu University during the course of this work.

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Authors and Affiliations

  1. Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/OEDS, Jiangsu University, Zhenjiang, 212013, People’s Republic of China

    Bing Yang, Yanqi Yang, Xiaoming Yuan, Lin Deng & Ping Yang

  2. School of Civil Engineering, Central South University of Forestry and Technology, Changsha, 410004, China

    Yanqi Yang

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  1. Bing Yang
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  2. Yanqi Yang
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  3. Xiaoming Yuan
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  4. Lin Deng
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  5. Ping Yang
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Correspondence to Ping Yang.

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Yang, B., Yang, Y., Yuan, X. et al. Numerical study on the field-emission properties of a graphene–C60 composite. J Comput Electron 18, 130–137 (2019). https://doi.org/10.1007/s10825-018-1276-8

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  • DOI: https://doi.org/10.1007/s10825-018-1276-8

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