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Title: Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles

Abstract

We present a study of the electronic properties of narrow zigzag and armchair nanoribbons substitutionally doped with a single boron, nitrogen, or phosphorus atom. Using density-functional calculations, we analyze the formation energy, electronic band structure, magnetic, and quantum conductance properties of these nanoribbons with doping sites ranging from the edge to the center of the ribbon. Substitutional doping is found to be most favorable at the ribbon edge in all the cases except for the boron-doped armchair ribbon, which has the lowest formation energy in the three-coordinated site next to the edge. Boron-doped zigzag nanoribbons exhibit spin-dependent donorlike states when the dopant is on the ribbon edge, and acceptor states as the dopant is moved toward the ribbon center. Nitrogen-doped zigzag nanoribbons show the opposite effect, while phosphorus-doped nanoribbons exhibit both donorlike and acceptorlike states. The band structure and local density of states indicate that dips in conductance occur from either the presence of a localized state or the opening of mini band gaps around a particular energy value. The variations in conductance arising from different doping profiles could be useful for tailoring the properties of graphene-based nanoelectronic devices.

Authors:
; ; ;
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1564784
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 83; Journal Issue: 15; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Cruz-Silva, E., Barnett, Z. M., Sumpter, B. G., and Meunier, V. Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles. United States: N. p., 2011. Web. doi:10.1103/physrevb.83.155445.
Cruz-Silva, E., Barnett, Z. M., Sumpter, B. G., & Meunier, V. Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles. United States. doi:10.1103/physrevb.83.155445.
Cruz-Silva, E., Barnett, Z. M., Sumpter, B. G., and Meunier, V. Fri . "Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles". United States. doi:10.1103/physrevb.83.155445.
@article{osti_1564784,
title = {Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles},
author = {Cruz-Silva, E. and Barnett, Z. M. and Sumpter, B. G. and Meunier, V.},
abstractNote = {We present a study of the electronic properties of narrow zigzag and armchair nanoribbons substitutionally doped with a single boron, nitrogen, or phosphorus atom. Using density-functional calculations, we analyze the formation energy, electronic band structure, magnetic, and quantum conductance properties of these nanoribbons with doping sites ranging from the edge to the center of the ribbon. Substitutional doping is found to be most favorable at the ribbon edge in all the cases except for the boron-doped armchair ribbon, which has the lowest formation energy in the three-coordinated site next to the edge. Boron-doped zigzag nanoribbons exhibit spin-dependent donorlike states when the dopant is on the ribbon edge, and acceptor states as the dopant is moved toward the ribbon center. Nitrogen-doped zigzag nanoribbons show the opposite effect, while phosphorus-doped nanoribbons exhibit both donorlike and acceptorlike states. The band structure and local density of states indicate that dips in conductance occur from either the presence of a localized state or the opening of mini band gaps around a particular energy value. The variations in conductance arising from different doping profiles could be useful for tailoring the properties of graphene-based nanoelectronic devices.},
doi = {10.1103/physrevb.83.155445},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 15,
volume = 83,
place = {United States},
year = {2011},
month = {4}
}

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