Effects of Edge Oxidation on the Structural, Electronic, and Magnetic Properties of Zigzag Boron Nitride Nanoribbons

被引：30

作者：

Krepel, Dana ^{[1
]}

Hod, Oded ^{[1
]}

机构：

[1] Tel Aviv Univ, Raymond & Beverly Sackler Fac Exact Sci, Sch Chem, Dept Chem Phys, IL-69978 Tel Aviv, Israel

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 01期

基金：

以色列科学基金会;

关键词：

GRAPHENE; GRAPHITE; STATE;

D O I：

10.1021/ct400882q

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 effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most energetically stable. When an in-plane external electric field is applied perpendicular to the axis of both hydrogenated and hydroxylated ZBNNRs, a spin-polarized half-metallic state is induced, whose character is different than that predicted for zigzag graphene nanoribbons. The onset field for achieving the half-metallic state is found to mainly depend on the width of the ribbon. Our results indicate that edge functionalization of ZBNNRs may open the way for the design of new nanoelectronic and nanospintronic devices.

引用

页码：373 / 380

页数：8

共 50 条

[31] Boron Nitride Nanoribbons Become Metallic [J].

Lopez-Bezanilla, Alejandro ;

Huang, Jingsong ;

Terrones, Humberto ;

Sumpter, Bobby G. .

NANO LETTERS, 2011, 11 (08) :3267-3273

[32] Graphene Analogues of BN: Novel Synthesis and Properties [J].

Nag, Angshuman ;

Raidongia, Kalyan ;

Hembram, Kailash P. S. S. ;

Datta, Ranjan ;

Waghmare, Umesh V. ;

Rao, C. N. R. .

ACS NANO, 2010, 4 (03) :1539-1544

[33] Edge state in graphene ribbons: Nanometer size effect and edge shape dependence [J].

Nakada, K ;

Fujita, M ;

Dresselhaus, G ;

Dresselhaus, MS .

PHYSICAL REVIEW B, 1996, 54 (24) :17954-17961

[34] Electric field effect in atomically thin carbon films [J].

Novoselov, KS ;

Geim, AK ;

Morozov, SV ;

Jiang, D ;

Zhang, Y ;

Dubonos, SV ;

Grigorieva, IV ;

Firsov, AA .

SCIENCE, 2004, 306 (5696) :666-669

[35] Energy gaps and Stark effect in boron nitride nanoribbons [J].

Park, Cheol-Hwan ;

Louie, Steven G. .

NANO LETTERS, 2008, 8 (08) :2200-2203

[36]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[37] Contributions to the work function: A density-functional study of adsorbates at graphene ribbon edges [J].

Ramprasad, R ;

von Allmen, P ;

Fonseca, LRC .

PHYSICAL REVIEW B, 1999, 60 (08) :6023-6027

[38] Detection of individual gas molecules adsorbed on graphene [J].

Schedin, F. ;

Geim, A. K. ;

Morozov, S. V. ;

Hill, E. W. ;

Blake, P. ;

Katsnelson, M. I. ;

Novoselov, K. S. .

NATURE MATERIALS, 2007, 6 (09) :652-655

[39] Synthesis of Few-Layer Hexagonal Boron Nitride Thin Film by Chemical Vapor Deposition [J].

Shi, Yumeng ;

Hamsen, Christoph ;

Jia, Xiaoting ;

Kim, Ki Kang ;

Reina, Alfonso ;

Hofmann, Mario ;

Hsu, Allen Long ;

Zhang, Kai ;

Li, Henan ;

Juang, Zhen-Yu ;

Dresselhaus, Mildred. S. ;

Li, Lain-Jong ;

Kong, Jing .

NANO LETTERS, 2010, 10 (10) :4134-4139

[40] Energy gaps in graphene nanoribbons [J].

Son, Young-Woo ;

Cohen, Marvin L. ;

Louie, Steven G. .

PHYSICAL REVIEW LETTERS, 2006, 97 (21)

← 1 2 3 4 5 →