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Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons

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Abstract

The effect of defect locations on the mechanical properties of armchair graphene nanoribbons (AGNRs) and the various configurations of nitrogen (N) doping on the mechanical properties of AGNRs were examined using molecular dynamics (MD) simulations. The variation of the Young’s modulus (YM) and the ultimate tensile strength (UTS) of pyridinic-N, graphitic-N, and pyrrolic-N by increasing the concentration of N doping was investigated. The results of MD simulations show that the defect location has a significant effect on the UTS and failure strain (FS) of AGNRs in both vertical and horizontal directions. In the horizontal direction, variations of the UTS and FS are lower than in the vertical direction. On the other hand, the variations of the YM is almost similar in vertical and horizontal directions. The results of this work indicate that the UTS and FS of AGNRs are more sensitive than the YM of AGNRs for different defect directions. Pyridinic-N improves the mechanical properties of the defective AGNR and performs better YM and UTS values than the graphitic-N. Substitution N atoms, which are located at the defective sites and/or at the edges of AGNRs, are mechanically more favorable. Pyrrolic-N configuration has the lowest mechanical properties among the other configurations. Furthermore, pyrrolic-N with Stone-Wales-1 (SW-1) type of defect has higher mechanical properties than pyrrolic-N with Stone-Wales-2 (SW-2) type of defect.

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Acknowledgments

The authors greatly appreciate Dr. Bohayra Mortazavi at Bauhaus University and Dr. Mesut Kırca at Istanbul Technical University for their valuable guidance.

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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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  3. Alp Er S. Konukman
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Correspondence to Alp Er S. Konukman.

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Senturk, A.E., Oktem, A.S. & Konukman, A.E.S. Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons. J Mol Model 24, 43 (2018). https://doi.org/10.1007/s00894-018-3581-3

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