Geometric and Electronic Properties of Edge-decorated Graphene Nanoribbons

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Abstract

Edge-decorated graphene nanoribbons are investigated with the density functional theory; they reveal three stable geometric structures. The first type is a tubular structure formed by the covalent bonds of decorating boron or nitrogen atoms. The second one consists of curved nanoribbons created by the dipole-dipole interactions between two edges when decorated with Be, Mg, or Al atoms. The final structure is a flat nanoribbon produced due to the repulsive force between two edges; most decorated structures belong to this type. Various decorating atoms, different curvature angles, and the zigzag edge structure are reflected in the electronic properties, magnetic properties, and bonding configurations. Most of the resulting structures are conductors with relatively high free carrier densities, whereas a few are semiconductors due to the zigzag-edge-induced anti-ferromagnetism.

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Most cited references 27

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Graphene: Status and Prospects

A. K. Geim (2010)

Graphene is a wonder material with many superlatives to its name. It is the thinnest material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have the smallest effective mass (it is zero) and can travel micrometer-long distances without scattering at room temperature. Graphene can sustain current densities 6 orders higher than copper, shows record thermal conductivity and stiffness, is impermeable to gases and reconciles such conflicting qualities as brittleness and ductility. Electron transport in graphene is described by a Dirac-like equation, which allows the investigation of relativistic quantum phenomena in a bench-top experiment. What are other surprises that graphene keeps in store for us? This review analyses recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.

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Longitudinal unzipping of carbon nanotubes to form graphene nanoribbons.

Dmitry V Kosynkin, Amanda L Higginbotham, Alexander Sinitskii … (2009)

Graphene, or single-layered graphite, with its high crystallinity and interesting semimetal electronic properties, has emerged as an exciting two-dimensional material showing great promise for the fabrication of nanoscale devices. Thin, elongated strips of graphene that possess straight edges, termed graphene ribbons, gradually transform from semiconductors to semimetals as their width increases, and represent a particularly versatile variety of graphene. Several lithographic, chemical and synthetic procedures are known to produce microscopic samples of graphene nanoribbons, and one chemical vapour deposition process has successfully produced macroscopic quantities of nanoribbons at 950 degrees C. Here we describe a simple solution-based oxidative process for producing a nearly 100% yield of nanoribbon structures by lengthwise cutting and unravelling of multiwalled carbon nanotube (MWCNT) side walls. Although oxidative shortening of MWCNTs has previously been achieved, lengthwise cutting is hitherto unreported. Ribbon structures with high water solubility are obtained. Subsequent chemical reduction of the nanoribbons from MWCNTs results in restoration of electrical conductivity. These early results affording nanoribbons could eventually lead to applications in fields of electronics and composite materials where bulk quantities of nanoribbons are required.

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Energy Gaps in Graphene Nanoribbons

Marvin L. Cohen, Young-Woo Son, Steven Louie (2007)

Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them. Our {\it ab initio} calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetization. The rich gap structure for ribbons with armchair shaped edges is further obtained analytically including edge effects. These results reproduce our {\it ab initio} calculation results very well.

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Author and article information

Journal

Journal ID (nlm-ta): Sci Rep

Journal ID (iso-abbrev): Sci Rep

Title: Scientific Reports

Publisher: Nature Publishing Group

ISSN (Electronic): 2045-2322

Publication date (Electronic): 15 August 2014

Publication date Collection: 2014

Volume: 4

Electronic Location Identifier: 6038

Affiliations

[1 ]Department of Physics, National Cheng-Kung University , Tainan 701, Taiwan

[2 ]Department of Materials Science and Engineering, National Cheng Kung University , Tainan 701, Taiwan

[3 ]Graduate Institute of Applied Physics, National Chengchi University , Taipei 116, Taiwan

Author notes

[a ] sylin.1985@ 123456gmail.com

[b ] mflin@ 123456mail.ncku.edu.tw

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Publisher Item ID: srep06038

DOI: 10.1038/srep06038

PMC ID: 4133719

PubMed ID: 25123103

SO-VID: 4284c9ee-0a01-4e58-a6be-03c2adcb2bd4

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/4.0/

Geometric and Electronic Properties of Edge-decorated Graphene Nanoribbons

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Most cited references 27

Graphene: Status and Prospects

Longitudinal unzipping of carbon nanotubes to form graphene nanoribbons.

Energy Gaps in Graphene Nanoribbons

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