Interplay between Nitrogen Dopants and Native Point Defects in Graphene

Details Interplay between Nitrogen Dopants and Native Point Defects in Graphene Interplay between Nitrogen Dopants and Native Point Defects in Graphene

2011-12-24

arxiv.org/abs/1112.5733v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

21 pages, 5 figures; submitted for publication

Scientific paper

To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory calculations. Our results show that N substitution energetically prefers to occur at the carbon atoms near the defects, especially for those sites with larger bond shortening, indicating that the defect-induced strain plays an important role in the stability of N dopants in defective graphene. In the presence of mono-vacancy, the most stable position for N dopant is the pyridine-like configuration while for other point defects studied (SW defect and di-vacancies) N prefers a site in the pentagonal ring. The effect of native point defects on N dopants is quite strong: while the N doping is endothermic in defect-free graphene, it becomes exothermic for defective graphene. Our results imply that the native point defect and N dopant attract each other, i.e., cooperative effect, which means that N dopants can prompt the creation of point defects and vice versa. Furthermore we point out possibilities of aggregation of multiple N dopants near native point defects. Finally we make brief comments on the effect of Fe adsorption on the stability of N dopant aggregation.

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