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

• Published in: Solid state communications 2012-02, Vol.152 (4), p.261-264
• Main Authors: Mortazavi, Bohayra, Rajabpour, Ali, Ahzi, Said, Rémond, Yves, Mehdi Vaez Allaei, S.
• Format: Article
• Language: English
• Subjects: A. Graphene; B. Thermal conductivity; C. Nitrogen doping; Condensed matter: structure, mechanical and thermal properties; D. Curvature; Exact sciences and technology; Nonelectronic thermal conduction and heat-pulse propagation in solids; thermal waves; Physics; Transport properties of condensed matter (nonelectronic)
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2011.11.035

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. ► Optimized Tersoff potential predicts thermal conductivity of graphene close to experiments. ► Nitrogen doping reduces significantly the thermal conductivity of graphene. ► Substituted Nitrogen atoms remove the chirality dependent heat conduction in graphene. ► Curvature has limited effects on thermal conductivity of graphene.