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}
}
Web of Science
Figures / Tables:
Works referenced in this record:
The rise of graphene
journal, March 2007
- Geim, A. K.; Novoselov, K. S.
- Nature Materials, Vol. 6, Issue 3, p. 183-191
Chemically Derived, Ultrasmooth Graphene Nanoribbon Semiconductors
journal, February 2008
- Li, Xiaolin; Wang, Xinran; Zhang, Li
- Science, Vol. 319, Issue 5867, p. 1229-1232
Room-Temperature All-Semiconducting Sub-10-nm Graphene Nanoribbon Field-Effect Transistors
journal, May 2008
- Wang, Xinran; Ouyang, Yijian; Li, Xiaolin
- Physical Review Letters, Vol. 100, Issue 20
Energy Gaps in Graphene Nanoribbons
journal, November 2006
- Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
- Physical Review Letters, Vol. 97, Issue 21
Electronic Structure and Stability of Semiconducting Graphene Nanoribbons
journal, December 2006
- Barone, Verónica; Hod, Oded; Scuseria, Gustavo E.
- Nano Letters, Vol. 6, Issue 12
Hidden One-Electron Interactions in Carbon Nanotubes Revealed in Graphene Nanostrips
journal, March 2007
- White, Carter T.; Li, Junwen; Gunlycke, Daniel
- Nano Letters, Vol. 7, Issue 3
Peculiar Localized State at Zigzag Graphite Edge
journal, July 1996
- Fujita, Mitsutaka; Wakabayashi, Katsunori; Nakada, Kyoko
- Journal of the Physical Society of Japan, Vol. 65, Issue 7
Magnetism of solids resulting from spin polarization of p orbitals
journal, February 2010
- Volnianska, O.; Boguslawski, P.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 7
New direction in nanotube science
journal, October 2004
- Terrones, M.; Jorio, A.; Endo, M.
- Materials Today, Vol. 7, Issue 10
N-Doping of Graphene Through Electrothermal Reactions with Ammonia
journal, May 2009
- Wang, Xinran; Li, Xiaolin; Zhang, Li
- Science, Vol. 324, Issue 5928, p. 768-771
Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene
journal, August 2009
- Panchakarla, L. S.; Subrahmanyam, K. S.; Saha, S. K.
- Advanced Materials
Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
journal, March 2009
- Biel, Blanca; Blase, X.; Triozon, François
- Physical Review Letters, Vol. 102, Issue 9
Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons
journal, December 2009
- Zheng, X. H.; Rungger, I.; Zeng, Z.
- Physical Review B, Vol. 80, Issue 23
Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles
journal, April 2011
- Cruz-Silva, E.; Barnett, Z. M.; Sumpter, B. G.
- Physical Review B, Vol. 83, Issue 15
Tailoring N-Doped Single and Double Wall Carbon Nanotubes from a Nondiluted Carbon/Nitrogen Feedstock
journal, January 2007
- Ayala, Paola; Grüneis, Alexander; Gemming, Thomas
- The Journal of Physical Chemistry C, Vol. 111, Issue 7
First principle calculations of the electronic properties of nitrogen-doped carbon nanoribbons with zigzag edges
journal, March 2008
- Yu, S. S.; Zheng, W. T.; Wen, Q. B.
- Carbon, Vol. 46, Issue 3
Spin Gapless Semiconductor−Metal−Half-Metal Properties in Nitrogen-Doped Zigzag Graphene Nanoribbons
journal, June 2009
- Li, Yafei; Zhou, Zhen; Shen, Panwen
- ACS Nano, Vol. 3, Issue 7
First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
journal, December 2009
- Huang, Sheng-Feng; Terakura, Kiyoyuki; Ozaki, Taisuke
- Physical Review B, Vol. 80, Issue 23
Emergence of magnetism in graphene materials and nanostructures
journal, April 2010
- Yazyev, Oleg V.
- Reports on Progress in Physics, Vol. 73, Issue 5
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Edge States and Optical Transition Energies in Carbon Nanoribbons
journal, December 2008
- Jiang, J.; Lu, W.; Bernholc, J.
- Physical Review Letters, Vol. 101, Issue 24
Ge segregation at Si/Si 1− x Ge x interfaces grown by molecular beam epitaxy
journal, December 1989
- Zalm, P. C.; van de Walle, G. F. A.; Gravesteijn, D. J.
- Applied Physics Letters, Vol. 55, Issue 24
Surface Segregation of Ge at SiGe(001) by Concerted Exchange Pathways
journal, April 2002
- Bogusławski, P.; Bernholc, J.
- Physical Review Letters, Vol. 88, Issue 16
Nitrogen and potential n -type dopants in diamond
journal, April 1991
- Kajihara, S. A.; Antonelli, A.; Bernholc, J.
- Physical Review Letters, Vol. 66, Issue 15
Electronic states of graphene nanoribbons studied with the Dirac equation
journal, June 2006
- Brey, L.; Fertig, H. A.
- Physical Review B, Vol. 73, Issue 23
Quasiparticle Energies and Band Gaps in Graphene Nanoribbons
journal, November 2007
- Yang, Li; Park, Cheol-Hwan; Son, Young-Woo
- Physical Review Letters, Vol. 99, Issue 18
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
journal, May 2010
- Komsa, Hannu-Pekka; Broqvist, Peter; Pasquarello, Alfredo
- Physical Review B, Vol. 81, Issue 20
Spatially resolving edge states of chiral graphene nanoribbons
journal, May 2011
- Tao, Chenggang; Jiao, Liying; Yazyev, Oleg V.
- Nature Physics, Vol. 7, Issue 8
From zigzag to armchair: the energetic stability, electronic and magnetic properties of chiral graphene nanoribbons with hydrogen-terminated edges
journal, October 2011
- Sun, Lili; Wei, Peng; Wei, Jianhua
- Journal of Physics: Condensed Matter, Vol. 23, Issue 42
Theory of magnetic edge states in chiral graphene nanoribbons
journal, September 2011
- Yazyev, Oleg V.; Capaz, Rodrigo B.; Louie, Steven G.
- Physical Review B, Vol. 84, Issue 11
Works referencing / citing this record:
Perfect spin filtering effect and negative differential behavior in phosphorus-doped zigzag graphene nanoribbons
journal, October 2015
- Zou, Fei; Zhu, Lin; Yao, Kailun
- Scientific Reports, Vol. 5, Issue 1
Introduction of nitrogen with controllable configuration into graphene via vacancies and edges
journal, January 2013
- Wang, Bin; Tsetseris, Leonidas; Pantelides, Sokrates T.
- Journal of Materials Chemistry A, Vol. 1, Issue 47
Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study
journal, January 2017
- Sarmah, Amrit; Hobza, Pavel
- RSC Adv., Vol. 7, Issue 74
Identification of catalytic sites for oxygen reduction and oxygen evolution in N-doped graphene materials: Development of highly efficient metal-free bifunctional electrocatalyst
journal, April 2016
- Yang, Hong Bin; Miao, Jianwei; Hung, Sung-Fu
- Science Advances, Vol. 2, Issue 4
Effect of Water on the Manifestation of the Reaction Selectivity of Nitrogen-Doped Graphene Nanoclusters toward Oxygen Reduction Reaction
journal, February 2019
- Matsuyama, Haruyuki; Akaishi, Akira; Nakamura, Jun
- ACS Omega, Vol. 4, Issue 2
Identification of catalytic sites for oxygen reduction and oxygen evolution in N-doped graphene materials: Development of highly efficient metal-free bifunctional electrocatalyst
journal, April 2016
- Yang, Hong Bin; Miao, Jianwei; Hung, Sung-Fu
- Science Advances, Vol. 2, Issue 4
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