Thermal conductivity and mechanical properties of nitrogenated holey graphene

Bohayra Mortazavi, Obaidur Rahaman, Timon Rabczuk, Luiz Felipe C. Pereira

Research output: Contribution to journalArticlepeer-review

119 Citations (Scopus)


Nitrogenated holey graphene (NHG), a two-dimensional graphene-derived material with a C2N stoichiometry and evenly distributed holes and nitrogen atoms in its basal plane, has recently been synthesized. We performed first principles calculations and molecular dynamics simulations to investigate mechanical and heat transport properties of this novel two-dimensional material at various temperatures. First principles calculations based on density functional theory yield an elastic modulus of 400 ± 5 GPa at 0 K, 10% larger than predicted by molecular dynamics simulations at low temperatures. We observed an overall decreasing trend in elastic modulus and tensile strength as temperature increases. At room temperature, we found that NHG can present a remarkable elastic modulus of 335 ± 5 GPa and tensile strength of 60 GPa. We also investigated the thermal conductivity of NHG via non-equilibrium molecular dynamics simulations. At 300 K an intrinsic thermal conductivity of 64.8 W/m-K was found, with an effective phonon mean free path of 34.0 nm, both of which are smaller than respective values for graphene, and decrease with temperature. Our modeling-based predictions should serve as guide to experiments concerning physical properties of this novel material.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
Publication statusPublished - 2016 Sept 1

Bibliographical note

Funding Information:
B.M., O.R. and T.R. greatly acknowledge the financial support by European Research Council ( 615132 ) for COMBAT project. L.F.C.P. would like to thank Hasan Sahin and Mehmet Yagmurcukardes for providing DFT-optimized unit cell structure for comparison of phonon dispersions. L.F.C.P. acknowledges financial support from Brazilian Government Agency CAPES ( 3195/2014 ) for project “Physical properties of nanostructured materials” via its Science Without Borders program.

Publisher Copyright:
© 2016 Elsevier Ltd. All rights reserved.

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science


Dive into the research topics of 'Thermal conductivity and mechanical properties of nitrogenated holey graphene'. Together they form a unique fingerprint.

Cite this