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

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2021, 31(6), pp.1227-1235
  • DOI : 10.1007/s42823-021-00246-1
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : December 16, 2020
  • Accepted : March 22, 2021
  • Published : December 1, 2021

Yuan Kun 1 Zhao Yaoxiao 2 Li Mengyang 2 Liu Yanzhi 1

1Tianshui Normal University
2Xi’an Jiaotong University

Accredited

ABSTRACT

The intrinsic negative Poisson’s ratio efect 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 frst-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 signifcant negative Poisson’s ratio efect 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 efect and other electronic functions.

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