Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms

Figure 3

Atomic configurations of various N defects and undoped defective graphene. The dotted line denotes the unit cell. Atomic configurations of N-doped graphene and undoped defective graphene: (a) substitutional nitrogen defect (C₃₁N), (b) trimerized pyridine-type defect (C₂₈N₃), (c) monomeric pyridine-type defect (C₃₀N), (d) dimerized pyridine-type defect (C₂₉N₂), (e) tetramerized pyridine-type defect (C₂₆N₄), (f) a monovacancy (C₃₁), and (g) a divacancy (C₃₀). In each case, the geometry is fully optimized in the framework of the density-functional theory. The dashed lines show the supercell. Reproduced with permission from [47], copyright 2011, the American Physical Society.

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