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

66 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 - Feb 2012
Externally publishedYes

Fingerprint

Graphite
Graphene
Molecular dynamics
Thermal conductivity
graphene
Nitrogen
thermal conductivity
curvature
Doping (additives)
molecular dynamics
nitrogen
Flexible structures
Chirality
chirality
nitrogen atoms
Substitution reactions
simulation
substitutes
Atoms
Computer simulation

Keywords

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

ASJC Scopus subject areas

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

Cite this

Nitrogen doping and curvature effects on thermal conductivity of graphene : A non-equilibrium molecular dynamics study. / Mortazavi, Bohayra; Rajabpour, Ali; Ahzi, Said; Rmond, Yves; Mehdi Vaez Allaei, S.

In: Solid State Communications, Vol. 152, No. 4, 02.2012, p. 261-264.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Rajabpour, Ali ; Ahzi, Said ; Rmond, Yves ; Mehdi Vaez Allaei, S. / Nitrogen doping and curvature effects on thermal conductivity of graphene : A non-equilibrium molecular dynamics study. In: Solid State Communications. 2012 ; Vol. 152, No. 4. pp. 261-264.
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