Journal
PHYSICAL REVIEW B
Volume 85, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.035404
Keywords
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Funding
- CNPq
- FAPEMIG
- CAPES
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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.
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