title: Thermal conductivity and heat transport properties of nitrogen-doped graphene.
abstract: 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 (107-400K) 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 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 400K, 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.
authors.affiliation: Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran; Center of Nano Research, Ferdowsi University of Mashhad, Iran. Electronic address: gohari@um.ac.ir.
authors.forename: Elaheh K
authors.initials: EK
authors.lastname: Goharshadi
authors.affiliation: Dept. of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran.
authors.forename: Sayyed Jalil
authors.initials: SJ
authors.lastname: Mahdizadeh
mesh_terms: D006108:Graphite / Q000737:chemistry*; D006358:Hot Temperature; D007700:Kinetics; D008956:Models, Chemical; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009584:Nitrogen; D013814:Thermal Conductivity
chemical_list: D006108:Graphite; D009584:Nitrogen
keywords: Equilibrium molecular dynamics simulation; Green–Kubo method; Heat current autocorrelation function; Nitrogen-doped graphene; Thermal conductivity