Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study

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• 作者：Shin-Pon Ju (1)
  Yao-Chun Wang (1)
  Ting-Wei Lien (1)
  
• 刊名：Nanoscale Research Letters
• 出版年：2011
• 出版时间：December 2011
• 年：2011
• 卷：6
• 期：1
• 全文大小：6068KB
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• 作者单位：Shin-Pon Ju (1)
  Yao-Chun Wang (1)
  Ting-Wei Lien (1)
  
  1. Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, 804, Kaohsiung, Taiwan
  
• ISSN：1556-276X

文摘

The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.