期刊
CHEMICAL PHYSICS LETTERS
卷 447, 期 4-6, 页码 181-186出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2007.09.038
关键词
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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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