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Interplay between Nitrogen Dopants and Native Point Defects in Graphene
- Source :
- Phys. Rev. B 85, 165439 (2012)
- Publication Year :
- 2011
-
Abstract
- To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the 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 monovacancy, the most stable position for N dopant is the pyridinelike configuration, while for other point defects studied (SW defect and divacancies) 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 substitutional N dopants would increase the probability of point defect generation and vice versa. Our findings are supported by recent experimental studies on the N doping of graphene. 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.<br />Comment: 10 pages, 5 figures. Figure 4(g) and Figure 5 are corrected. One additional table is added. This is the final version for publication
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. B 85, 165439 (2012)
- Publication Type :
- Report
- Accession number :
- edsarx.1112.5733
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.85.165439