Ultra high stiffness and thermal conductivity of graphene like C3N

By Bohayra Mortazavi. 2017

259 citations recorded by the source corpus.

Abstract Recently, single crystalline carbon nitride 2D material with a C 3 N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C 3 N. To this aim, we conducted extensive first-principles density functional theory (DFT) calculations as well as molecular dynamics (MD) simulations. DFT results reveal that C 3 N nanofilms can yield remarkably high elastic modulus of 341 GPa nm and tensile strength of 35 GPa nm, very close to those of defect-free graphene. Classical MD simulations performed at a low temperature, predict accurately the elastic modulus of 2D C 3 N with less than 3% difference with the first-principles estimation. The deformation process of C 3 N nanosheets was studied both by the DFT and MD simulations. Ab initio molecular dynamics simulations show that single-layer C 3 N can withstand high temperatures like 4000 K. Remarkably, the phononic thermal conductivity of free-standing C 3 N was predicted to be as high as 815 ± 20 W/mK. Our atomistic modelling results reveal ultra high stiffness and thermal conductivity of C 3 N nanomembranes and therefore propose them as promising candidates for new application such as the thermal management in nanoelectronics or simultaneously reinforcing the thermal and mechanical properties of polymeric materials.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/18cd8f36d6f29f071b283b275206d9adc0f5fa18

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In Materials Chemistry

  1. Xiaoying Zhuang
  2. Timon Rabczuk
  3. Bohayra Mortazavi
  4. M. Shahrokhi
  5. Luiz Felipe Cavalcanti Pereira
  6. Ted Belytschko

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