Journal of Molecular Graphics and Modelling, Volume (62), No (11), Year (2015-11) , Pages (74-80)

Title : ( Thermal conductivity and heat transport properties of nitrogen-doped graphene )

Authors: Elaheh Kafshdare Goharshadi , Sayyed Jalil Mahdizadeh ,

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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 con- centration (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 of just 1.0% of carbon atoms with nitrogens causes a 77.2, 65.4, 59.2, and 53.7% reduction in TC at 107, 200, 300, and 400 K, respectively. The values of TC of N-graphene at different tem- peratures 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 sensitiv- ity 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 opti- cal 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.

Keywords

, Nitrogen-doped graphene; Thermal conductivity; Equilibrium molecular dynamics simulation; Green–Kubo method; Heat current, autocorrelation
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@article{paperid:1050454,
author = {Kafshdare Goharshadi, Elaheh and Mahdizadeh, Sayyed Jalil},
title = {Thermal conductivity and heat transport properties of nitrogen-doped graphene},
journal = {Journal of Molecular Graphics and Modelling},
year = {2015},
volume = {62},
number = {11},
month = {November},
issn = {1093-3263},
pages = {74--80},
numpages = {6},
keywords = {Nitrogen-doped graphene; Thermal conductivity; Equilibrium molecular dynamics simulation; Green–Kubo method; Heat current; autocorrelation function.},
}

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%0 Journal Article
%T Thermal conductivity and heat transport properties of nitrogen-doped graphene
%A Kafshdare Goharshadi, Elaheh
%A Mahdizadeh, Sayyed Jalil
%J Journal of Molecular Graphics and Modelling
%@ 1093-3263
%D 2015

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