☆ 4.6 Article

Stability and electronic properties of small boron nitride nanotubes

JOURNAL OF APPLIED PHYSICS (2009)

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期刊

JOURNAL OF APPLIED PHYSICS
卷 105, 期 8, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.3115446

关键词

ab initio calculations; boron compounds; energy gap; III-V semiconductors; molecular dynamics method; semiconductor nanotubes; wide band gap semiconductors; work function

类别

Physics, Applied

资金

  1. 973 Program [2007CB936204]
  2. National NSF [10732040]
  3. Jiangsu Province NSF [BK2008042]
  4. MOE [705021, IRT0534]
  5. Jiangsu Province Scientific Research Innovation Project for Graduate Student [CX07B_064z]

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We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A degrees by semiempirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1), (2,2), (4,0), (4,1), and (3,2) BNNTs can be stable well over room temperature. These small BNNTs become globally stable when encapsulated in a larger BNNT. It is found that the energy gaps and work functions of these small BNNTs are strongly dependent on their chirality and diameters. The small zigzag BNNTs become desirable semiconductors and have peculiar distribution of nearly free electron (NFE) states due to strong hybridization effect. When such a small BNNT is inserted in a larger one, the energy gap of the formed double-walled BNNT can be even much reduced due to the coupled effect of wall buckling difference and interwall NFE-pi(*) hybridization.

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