Boron and Nitrogen Doping Induced Half-Metallicity in Zigzag Triwing Graphene Nanoribbons

被引：62

作者：

Ma, Liang ^{[1
]}

Hu, Hong ^{[2
]}

Zhu, Liyan ^{[1
]}

Wang, Jinlan ^{[1
,3
]}

机构：

[1] Southeast Univ, Dept Phys, Nanjing 211189, Peoples R China

[2] Hong Kong Polytech Univ, Inst Text & Clothing, Kowloon, Hong Kong, Peoples R China

[3] Southeast Univ, Sch Chem & Chem Engn, Nanjing 211189, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 14期

关键词：

AUGMENTED-WAVE METHOD; ELECTRONIC-PROPERTIES; QUANTUM DOTS; CARBON; SEMICONDUCTORS; METALS; EDGES;

D O I：

10.1021/jp110649m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic and magnetic properties of quasi-1D zigzag triwing graphene (ZZ-TWG) ribbons with boron and nitrogen (BN) doping were investigated by means of a spin-polarized density functional theory approach. Our results showed that asymmetric BN doping can give rise to half-metallicity and suppress spin polarization of the doped wings, making the BN-doped ZZ-TWGs potential application in spintronics devices. Heavily doping can turn metallic ZZ-TWG ribbons into semiconductors. A critical ratio of BN to C and appropriate doping site (e.g., ribbon's edges) are required for achieving specific electronic properties. An effective path of engineering electronic properties of ZZ-TWGs by BN doping was suggested.

引用

页码：6195 / 6199

页数：5

共 36 条

[1] Honeycomb Carbon: A Review of Graphene [J].

Allen, Matthew J. ;

Tung, Vincent C. ;

Kaner, Richard B. .

CHEMICAL REVIEWS, 2010, 110 (01) :132-145

[2] Electronic structure and stability of semiconducting graphene nanoribbons [J].

Barone, Veronica ;

Hod, Oded ;

Scuseria, Gustavo E. .

NANO LETTERS, 2006, 6 (12) :2748-2754

[3] Electronic confinement and coherence in patterned epitaxial graphene [J].

Berger, Claire ;

Song, Zhimin ;

Li, Xuebin ;

Wu, Xiaosong ;

Brown, Nate ;

Naud, Cecile ;

Mayou, Didier ;

Li, Tianbo ;

Hass, Joanna ;

Marchenkov, Atexei N. ;

Conrad, Edward H. ;

First, Phillip N. ;

de Heer, Wait A. .

SCIENCE, 2006, 312 (5777) :1191-1196

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] The electronic properties of graphene [J].

Castro Neto, A. H. ;

Guinea, F. ;

Peres, N. M. R. ;

Novoselov, K. S. ;

Geim, A. K. .

REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162

[6] Edge-functionalized and substitutionally doped graphene nanoribbons:: Electronic and spin properties [J].

Cervantes-Sodi, F. ;

Csanyi, G. ;

Piscanec, S. ;

Ferrari, A. C. .

PHYSICAL REVIEW B, 2008, 77 (16)

[7]

Ci L, 2010, NAT MATER, V9, P430, DOI [10.1038/nmat2711, 10.1038/NMAT2711]

[8] Half-metallicity in undoped and boron doped graphene nanoribbons in the presence of semilocal exchange-correlation interactions [J].

Dutta, Sudipta ;

Pati, Swapan K. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (05) :1333-1335

[9] Intrinsic Half-Metallicity in Modified Graphene Nanoribbons [J].

Dutta, Sudipta ;

Manna, Arun K. ;

Pati, Swapan K. .

PHYSICAL REVIEW LETTERS, 2009, 102 (09)

[10] Electron-electron interactions on the edge states of graphene: A many-body configuration interaction study [J].

Dutta, Sudipta ;

Lakshmi, S. ;

Pati, Swapan K. .

PHYSICAL REVIEW B, 2008, 77 (07)

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