学术探索
学术期刊
新闻热点
数据分析
智能评审

First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

被引：181
作者：
Du, A. J.
Smith, Sean C.
Lu, G. Q.
机构：
[1] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
[2] Univ Queensland, Australian Inst Bioengn & Nanotechnol, ARC Ctr Funct Nanomat, Brisbane, Qld 4072, Australia
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 447卷 / 4-6期
基金：
澳大利亚研究理事会;
关键词：
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; GRAPHENE NANORIBBONS; BASIS-SET;
D O I：
10.1016/j.cplett.2007.09.038
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：
Structural and electronic properties have been studied for Boron Nitride nanoribbons (BNNR) with both zigzag and armchair shaped edge (Z-BNNR and A-BNNR) by first-principle spin-polarized total energy calculations. We found that the energy band gap of Z-BNNR is indirect and decreases monotonically with the increasing ribbon width, whereas direct energy band gap oscillation was observed for A-BNNRs. Additionally, C-substitution at either single boron or nitrogen atom site in BNNRs could induce spontaneous magnetization. Our results could be potentially useful to design magnetic nano-devices based on BNNRs. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：181 / 186
页数：6
相关论文
共 19 条
[11]   Electronic and magnetic properties of BNC ribbons [J].
Nakamura, J ;
Nitta, T ;
Natori, A .
PHYSICAL REVIEW B, 2005, 72 (20)
[12]   Two-dimensional gas of massless Dirac fermions in graphene [J].
Novoselov, KS ;
Geim, AK ;
Morozov, SV ;
Jiang, D ;
Katsnelson, MI ;
Grigorieva, IV ;
Dubonos, SV ;
Firsov, AA .
NATURE, 2005, 438 (7065) :197-200
[13]   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
[14]   SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].
PERDEW, JP ;
ZUNGER, A .
PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079
[15]   Energy gaps in graphene nanoribbons [J].
Son, Young-Woo ;
Cohen, Marvin L. ;
Louie, Steven G. .
PHYSICAL REVIEW LETTERS, 2006, 97 (21)
[16]   Half-metallic graphene nanoribbons [J].
Son, Young-Woo ;
Cohen, Marvin L. ;
Louie, Steven G. .
NATURE, 2006, 444 (7117) :347-349
[17]   Magnetism in BN nanotubes induced by carbon doping [J].
Wu, RQ ;
Liu, L ;
Peng, GW ;
Feng, YP .
APPLIED PHYSICS LETTERS, 2005, 86 (12) :1-3
[18]   Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping [J].
Yan, Qimin ;
Huang, Bing ;
Yu, Jie ;
Zheng, Fawei ;
Zang, Ji ;
Wu, Jian ;
Gu, Bing-Lin ;
Liu, Feng ;
Duan, Wenhui .
NANO LETTERS, 2007, 7 (06) :1469-1473
[19]   Experimental observation of the quantum Hall effect and Berry's phase in graphene [J].
Zhang, YB ;
Tan, YW ;
Stormer, HL ;
Kim, P .
NATURE, 2005, 438 (7065) :201-204
12