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

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Abstract

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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Acknowledgements

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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  1. Department of Mechanical Engineering, Gebze Technical University, Gebze, 41400, Kocaeli, Turkey

    Ahmet Emin Senturk, Ahmet Sinan Oktem & Alp Er S. Konukman

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  1. Ahmet Emin Senturk
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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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