Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons


The influence of the nitrogen (N) doping configuration on the thermal conductivity (TC) of armchair graphene nanoribbons (AGNRs) of size 15.7 nm × 7.26 nm was investigated using classical molecular dynamics (MD) simulations with the optimized Tersoff potential at room temperature. The effect of changing the N-doping site in defects on the TC of AGNRs was also investigated in detail. The variations with N concentration of the TCs of AGNRs presenting graphitic N (quarternary N), pyridinic N, and pyrrolic N doping configurations were studied. Results of MD simulations showed that, among these three doping configurations, pyridinic N was associated with the highest TC, and pyrrolic N with the lowest TC. The highest TC values were obtained when the N dopant atoms were located at the edges and at defects in the AGNR. The presence of both pyrrolic N and Stone–Wales type 1 (SW-1) defects led to a higher TC than the presence of both pyrrolic N and SW-2 defects. Phonon–defect scattering was found to be influenced by changes in C–C bond orientation. SW-1 defects were found to exert a greater influence on the TC than graphitic N doping. Furthermore, the influence on the TC of the N-doping site location in SW-1 defects was examined. Doping the central sites of SW-1 defects was found to yield higher TC values than doping the edge sites of defects. Graphitic-N doping of the more central sites in a SW-1 defect led to a higher TC than the random graphitic-N doping of sites in a SW-1 defect.

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The authors greatly appreciate the valuable guidance provided by Dr. Bohayra Mortazavi at Bauhaus University. Our numerical calculations were partially executed at TUBITAK ULAKBIM, TRUBA.

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Correspondence to Alp Er S. Konukman.

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Senturk, A.E., Oktem, A.S. & Konukman, A.E.S. Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons. J Mol Model 23, 247 (2017). https://doi.org/10.1007/s00894-017-3415-8

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  • Molecular dynamics
  • Armchair graphene nanoribbon (AGNR)
  • Thermal conductivity
  • Defects
  • Nitrogen doping