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

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.