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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 structures, magnetic, and quantum conductance properties of these nanoribbons with doping site positions 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 donor-like states when the dopant is on the ribbon edge, and acceptor states as the dopant moves toward the ribbon center. Nitrogen doped zigzag nanoribbons show the opposite effect, while phosphorus doped nanoribbons exhibit both donor-like and acceptor-like states. The band structure and local density of states of these ribbons 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:
 [1];  [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Center for Nanophase Materials Sciences; Center for Computational Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1007827
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: TBD; Journal Issue: 15; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BORON; FUNCTIONALS; NITROGEN; OPENINGS; PHOSPHORUS; TRANSPORT

Citation Formats

Barnett, Zachary M, Cruz Silva, Eduardo, Sumpter, Bobby G, and Meunier, Vincent. Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first-principles. United States: N. p., 2011. Web.
Barnett, Zachary M, Cruz Silva, Eduardo, Sumpter, Bobby G, & Meunier, Vincent. Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first-principles. United States.
Barnett, Zachary M, Cruz Silva, Eduardo, Sumpter, Bobby G, and Meunier, Vincent. Sat . "Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first-principles". United States.
@article{osti_1007827,
title = {Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first-principles},
author = {Barnett, Zachary M and Cruz Silva, Eduardo and Sumpter, Bobby G and Meunier, Vincent},
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 structures, magnetic, and quantum conductance properties of these nanoribbons with doping site positions 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 donor-like states when the dopant is on the ribbon edge, and acceptor states as the dopant moves toward the ribbon center. Nitrogen doped zigzag nanoribbons show the opposite effect, while phosphorus doped nanoribbons exhibit both donor-like and acceptor-like states. The band structure and local density of states of these ribbons 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 = {},
journal = {Physical Review B},
issn = {1098-0121},
number = 15,
volume = TBD,
place = {United States},
year = {2011},
month = {1}
}