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
  • [1] Electronic structure and stability of semiconducting graphene nanoribbons
    Barone, Veronica
    Hod, Oded
    Scuseria, Gustavo E.
    [J]. NANO LETTERS, 2006, 6 (12) : 2748 - 2754
  • [2] Electronic confinement and coherence in patterned epitaxial graphene
    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.
    [J]. SCIENCE, 2006, 312 (5777) : 1191 - 1196
  • [3] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [4] CHEN ZG, 2007, CHEN APPL PHYS LETT, V90
  • [5] Graphene - Quantum information on chicken wire
    Fal'ko, Vladimir
    [J]. NATURE PHYSICS, 2007, 3 (03) : 151 - 152
  • [6] The rise of graphene
    Geim, A. K.
    Novoselov, K. S.
    [J]. NATURE MATERIALS, 2007, 6 (03) : 183 - 191
  • [7] Possible charge-ordered states in boron-nitride and boron-carbon-nitride nanotubes and nanoribbons
    Harigaya, Kikuo
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2006, 45 (9A): : 7237 - 7239
  • [8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    Kresse, G
    Furthmuller, J
    [J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
  • [9] From ultrasoft pseudopotentials to the projector augmented-wave method
    Kresse, G
    Joubert, D
    [J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775
  • [10] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    Kresse, G
    Furthmuller, J
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
12