4.7 Article

Theory of nitrogen doping of carbon nanoribbons: Edge effects

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 1, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.3673441

关键词

ab initio calculations; carbon; conduction bands; density functional theory; effective mass; impurity states; ionisation; nitrogen

资金

  1. ONR [N000141010179]
  2. DOE [DE-FG02-98ER45685]
  3. U.S. Department of Energy (DOE) [DE-FG02-98ER45685] Funding Source: U.S. Department of Energy (DOE)

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Nitrogen doping of a carbon nanoribbon is profoundly affected by its one-dimensional character, symmetry, and interaction with edge states. Using state-of-the-art ab initio calculations, including hybrid exact-exchange density functional theory, we find that, for N-doped zigzag ribbons, the electronic properties are strongly dependent upon sublattice effects due to the non-equivalence of the two sublattices. For armchair ribbons, N-doping effects are different depending upon the ribbon family: for families 2 and 0, the N-induced levels are in the conduction band, while for family 1 the N levels are in the gap. In zigzag nanoribbons, nitrogen close to the edge is a deep center, while in armchair nanoribbons its behavior is close to an effective-mass-like donor with the ionization energy dependent on the value of the band gap. In chiral nanoribbons, we find strong dependence of the impurity level and formation energy upon the edge position of the dopant, while such site-specificity is not manifested in the magnitude of the magnetization. (C) 2012 American Institute of Physics. [doi:10.1063/1.3673441]

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