Geometric and electronic properties of edge-decorated graphene nanoribbons

Shen Lin Chang; Shih Yang Lin; Shih Kang Lin; Chi Hsuan Lee; Ming Fa Lin

doi:10.1038/srep06038

Geometric and electronic properties of edge-decorated graphene nanoribbons

Shen Lin Chang, Shih Yang Lin, Shih Kang Lin, Chi Hsuan Lee, Ming Fa Lin

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

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.

Original language	English
Article number	6038
Journal	Scientific reports
Volume	4
DOIs	https://doi.org/10.1038/srep06038
Publication status	Published - 2014 Aug 15

All Science Journal Classification (ASJC) codes

General

Access to Document

10.1038/srep06038

Cite this

@article{295f9ec2546547a09ebb5ecd45828b12,

title = "Geometric and electronic properties of edge-decorated graphene nanoribbons",

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.",

author = "Chang, {Shen Lin} and Lin, {Shih Yang} and Lin, {Shih Kang} and Lee, {Chi Hsuan} and Lin, {Ming Fa}",

note = "Funding Information: This work is supported by the NSC and NCTS (South) of Taiwan, under the grant Nos. NSC-102-2112-M-006-007-MY3 and NSC-101-2221-E-006-113.",

year = "2014",

month = aug,

day = "15",

doi = "10.1038/srep06038",

language = "English",

volume = "4",

journal = "Scientific reports",

issn = "2045-2322",

publisher = "Nature Publishing Group",

}

TY - JOUR

T1 - Geometric and electronic properties of edge-decorated graphene nanoribbons

AU - Chang, Shen Lin

AU - Lin, Shih Yang

AU - Lin, Shih Kang

AU - Lee, Chi Hsuan

AU - Lin, Ming Fa

N1 - Funding Information: This work is supported by the NSC and NCTS (South) of Taiwan, under the grant Nos. NSC-102-2112-M-006-007-MY3 and NSC-101-2221-E-006-113.

PY - 2014/8/15

Y1 - 2014/8/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84906229075&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84906229075&partnerID=8YFLogxK

U2 - 10.1038/srep06038

DO - 10.1038/srep06038

M3 - Article

AN - SCOPUS:84906229075

SN - 2045-2322

VL - 4

JO - Scientific reports

JF - Scientific reports

M1 - 6038

ER -

Geometric and electronic properties of edge-decorated graphene nanoribbons

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this