Advances in Condensed Matter Physics / 2015 / Article / Fig 3

Review Article

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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