The energetics and electronic properties of substitutional B (B C) and N (N C) doping, and BN codoping in graphene with distinct grain boundary defects were investigated by ab initio simulations. Our results indicate that a single B or N impurity atoms and an isolated BN pair prefer to incorporate into the grain boundary region. In particular, we find that the formation of N C along the grain boundary sites is an exothermic process. It suggests that hexagonal-BN (h-BN) or h-BN and carbon (h-BNC) domains may be patterned by these defective regions. The electronic properties of those doped grain boundary systems have been examined through scanning tunneling microscopy (STM) simulations and electronic band-structure calculations. We find a quite different STM picture for the B C- and N C-doped grain boundaries when compared with the same impurities on the perfect graphene sheet. © 2012 American Physical Society.
CITATION STYLE
Brito, W. H., Kagimura, R., & Miwa, R. H. (2012). B and N doping in graphene ruled by grain boundary defects. Physical Review B - Condensed Matter and Materials Physics, 85(3). https://doi.org/10.1103/PhysRevB.85.035404
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