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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.
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页码：181 / 186
页数：6
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