Theory of nitrogen doping of carbon nanoribbons: Edge effects
Abstract
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.
- Authors:
-
- North Carolina State Univ., Raleigh, NC (United States) Dept. of Physics
- (ORNL), Oak Ridge, TN (United States)
- (Poland)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); North Carolina State University, Raleigh, NC (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1076444
- Grant/Contract Number:
- FG02- 98ER45685; N000141010179
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 136; Journal Issue: 1; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY
Citation Formats
Jiang, Jie, Turnbull, Joseph, Lu, Wenchang, Oak Ridge National Lab., Boguslawski, Piotr, Univ. of Warsaw, Bernholc, J., and Oak Ridge National Lab. Theory of nitrogen doping of carbon nanoribbons: Edge effects. United States: N. p., 2012.
Web. doi:10.1063/1.3673441.
Jiang, Jie, Turnbull, Joseph, Lu, Wenchang, Oak Ridge National Lab., Boguslawski, Piotr, Univ. of Warsaw, Bernholc, J., & Oak Ridge National Lab. Theory of nitrogen doping of carbon nanoribbons: Edge effects. United States. https://doi.org/10.1063/1.3673441
Jiang, Jie, Turnbull, Joseph, Lu, Wenchang, Oak Ridge National Lab., Boguslawski, Piotr, Univ. of Warsaw, Bernholc, J., and Oak Ridge National Lab. Sun .
"Theory of nitrogen doping of carbon nanoribbons: Edge effects". United States. https://doi.org/10.1063/1.3673441. https://www.osti.gov/servlets/purl/1076444.
@article{osti_1076444,
title = {Theory of nitrogen doping of carbon nanoribbons: Edge effects},
author = {Jiang, Jie and Turnbull, Joseph and Lu, Wenchang and Oak Ridge National Lab. and Boguslawski, Piotr and Univ. of Warsaw and Bernholc, J. and Oak Ridge National Lab.},
abstractNote = {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.},
doi = {10.1063/1.3673441},
journal = {Journal of Chemical Physics},
number = 1,
volume = 136,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2012},
month = {Sun Jan 01 00:00:00 EST 2012}
}
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Figures / Tables:
FIG. 1: Possible N-atom positions and formation energies versus N position in a N-doped(a) 13-AR, and (b) 12-ZR. In (b), the two sublattices of graphene are labeled by A and B.
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