Electronic Properties of Boron and Nitrogen doped graphene: A first principles study

Abstract

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron doping), the Dirac point in the graphene band structure shifts below the Fermi level and an energy gap appears at the high symmetric K-point. On the other hand, by B (hole doping), the Dirac point shifts above the Fermi level and a gap appears. Upon co-doping of graphene by B and N, the energy gap between valence and conduction bands appears at Fermi level and the system behaves as narrow gap semiconductor. Obtained results are found to be in well agreement with available experimental findings.

11 pages, 4 figures, 1 table, submitted to J. Nanopart. Res

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• Electric Field Effect in Atomically Thin Carbon Films
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• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
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Cited by in corpus (6)

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• Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction
• Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C${}_x$(BN)${}_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study
• Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms
• Quantum mechanics of fermion confined to a curved surface in Foldy-Wouthuysen representation