Thermal conductivity and heat transport properties of nitrogen-doped graphene

EK Goharshadi and SJ Mandizadeh, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 62, 74-80 (2015).

DOI: 10.1016/j.jmgm.2015.09.008

In the present study, the thermal conductivity (TC) and heat transport properties of nitrogen doped graphene (N-graphene) were investigated as a function of temperature (107-400 K) and N-doped concentration (0.0-7.0%) using equilibrium molecular dynamics simulation based on Green-Kubo method. According to the results, a drastic decline in TC of graphene observed at very low N-doped concentration (0.5 and 1.0%). Substitution ofjust 1.0% of carbon atoms with nitrogens causes a 77.2, 65.4, 59.2, and 53.7% reduction in IC at 107, 200, 300, and 400 K, respectively. The values of TC of N-graphene at different temperatures approach to each other as N-doped concentration increases. The results also indicate that TC of N-graphene is much less sensitive to temperature compared with pristine graphene and the sensitivity decreases as N-doped concentration increases. The phonon-phonon scattering relaxation times and the phonon mean free path of phonons were also calculated. The contribution of high frequency optical phonons for pristine graphene and N-graphene with 7.0% N-doped concentration is 0-2% and 4-8%, respectively. These findings imply that it is potentially feasible to control heat transfer on the nanoscale when designing N-graphene based thermal devices. (C) 2015 Elsevier Inc. All rights reserved.

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