Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study

Bohayra Mortazavi, Ali Rajabpour, Said Ahzi, Yves Rmond, S. Mehdi Vaez Allaei

Research output: Contribution to journalArticle

70 Citations (Scopus)

Abstract

In this study, the effects of nitrogen atom substitution and curvature on the thermal conductivity of graphene are studied using non-equilibrium molecular dynamics (NEMD) simulations. Using the optimized Tersoff potential proposed by Lindsay and Broido [L. Lindsay, D.A. Broido, Phys. Rev. B 82 (2010) 205441], the predicted thermal conductivity of graphene is close to the experimental range. It was observed that only 1% concentration of nitrogen doping in graphene decreases the thermal conductivity of graphene by more than 50% and removes its chirality dependency. Our simulations also show that graphene is a high flexible structure and suggest limited curvature effects on its thermal conductivity.

Original languageEnglish
Pages (from-to)261-264
Number of pages4
JournalSolid State Communications
Volume152
Issue number4
DOIs
Publication statusPublished - 1 Feb 2012

Keywords

  • A. Graphene
  • B. Thermal conductivity
  • C. Nitrogen doping
  • D. Curvature

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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