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To understand the interaction between nitrogen dopants and native pointdefects in graphene, we have studied the energetic stability of N-dopedgraphene with vacancies and Stone-Wales (SW) defect by performing the densityfunctional theory calculations. Our results show that N substitutionenergetically prefers to occur at the carbon atoms near the defects, especiallyfor those sites with larger bond shortening, indicating that the defect-inducedstrain plays an important role in the stability of N dopants in defectivegraphene. In the presence of monovacancy, the most stable position for N dopantis the pyridinelike configuration, while for other point defects studied (SWdefect and divacancies) N prefers a site in the pentagonal ring. The effect ofnative point defects on N dopants is quite strong: While the N doping isendothermic in defect-free graphene, it becomes exothermic for defectivegraphene. Our results imply that the native point defect and N dopant attracteach other, i.e., cooperative effect, which means that substitutional N dopantswould increase the probability of point defect generation and vice versa. Ourfindings are supported by recent experimental studies on the N doping ofgraphene. Furthermore we point out possibilities of aggregation of multiple Ndopants near native point defects. Finally we make brief comments on the effectof Fe adsorption on the stability of N dopant aggregation.

Interplay between Nitrogen Dopants and Native Point Defects in Graphene