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Predicting an ideal 2D carbon nanostructure with negative Poisson's ratio from first principles: implications for nanomechanical devices

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Abstract

The intrinsic negative Poisson’s ratio effect at the level of molecule in two-dimensional nanomaterials, especially in the perfect planar nanostructures with a single atom thickness, is really rare and has attracted a lot of research interests because of its unique mechanical properties in the nanoscale and extensive applications in mechanical nanodevices. In this work, a novel ideal planar carbon nanostructure (PCNS) framework with a single atom thickness composed by carbon and hydrogen atoms is proposed and studied by means of first-principles density functional calculation. The results showed that the PCNS is, simultaneously, of excellent thermodynamic, molecular dynamic and mechanical stabilities. In addition, the electronic structure, mechanical characters, and optical-electronic characteristics of PCNS are also explored. Excitedly, it is found that the PCNS has a significant negative Poisson's ratio effect in plane, and the maximum value of Poisson's ratio is as high as − 2.094. Meanwhile, the material has a wide range of elastic mechanics. Moreover, the PCNS presents an ideal UV absorption performance. It is hoped that this work could be a useful structural design strategy for the development of the ideal 2D carbon-based nanomechanical devices with the intrinsic negative Poisson’s ratio effect and other electronic functions.

Graphic abstract

An ideal 2D carbon nanostructure with negative Poisson's ratio was designed and its properties were investigated from first principles calculation.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (21663024) and Natural Science Foundation of Gansu Science and Technology Program (20JR10RA792); K. Yuan acknowledges the financial support from the “Feitian” Scholar Program of Gansu Province.

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Authors and Affiliations

  1. School of Chemical Engineering and Technology, Key Laboratory for New Molecule Materials Design and Function of Gansu Universities, Tianshui Normal University, Tianshui, 741001, China

    Kun Yuan & Yanzhi Liu

  2. Institute for Chemical Physics, School of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, Xi’an, 710049, China

    Yaoxiao Zhao & Mengyang Li

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  1. Kun Yuan
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  2. Yaoxiao Zhao
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  4. Yanzhi Liu
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Correspondence to Kun Yuan or Mengyang Li.

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Yuan, K., Zhao, Y., Li, M. et al. Predicting an ideal 2D carbon nanostructure with negative Poisson's ratio from first principles: implications for nanomechanical devices. Carbon Lett. 31, 1227–1235 (2021). https://doi.org/10.1007/s42823-021-00246-1

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  • DOI: https://doi.org/10.1007/s42823-021-00246-1

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