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A first-principles study of the size-dependent electronic properties of SiC nanotubes

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Abstract

We investigate the structural and electronic properties of SiC nanotubes (NTs) with hexagonal cross sections by a first-principles calculation using plane-wave ultra-soft pseudo-potential technology based on the density-functional theory. Our results reveal that surface-layer C and Si atoms relax significantly upon decreasing the tube-wall thickness because of surface-size and quantum-size effects. We also find that all relaxed SiC NTs stay stably on the nanoscale because of an admixture of sp2 and sp3 hybridization between C and Si atoms and a strong covalent, and that the band gap tends to decrease with increasing tube-wall thickness. Our calculations further indicate that both C and Si atoms on the inner and outer surface of SiC NTs contribute to defect states at the top of the valence band and at the bottom of the conduction band. These results provide reference information for a thorough understanding of the properties of SiC nanostructures and also enable more precise monitoring and control of the growth of SiC nanostructures.

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Authors and Affiliations

  1. Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an, 710068, China

    WeiHu Zhang

  2. Graduate University of Chinese Academy of Sciences, Beijing, 100049, China

    WeiHu Zhang

  3. College of Physics and Electronic Information, Yan’an University, Yan’an, 716000, China

    WeiHu Zhang, FuChun Zhang & YanNing Yang

  4. College of Information Science and Technology, Northwest University, Xi’an, 710127, China

    ZhiYong Zhang

  5. Department of Telecommunications, Xi’an Institute of Posts and Telecommunications, Xi’an, 710121, China

    ShuYuan Lu

Authors
  1. WeiHu Zhang
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  2. FuChun Zhang
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  3. ZhiYong Zhang
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  4. ShuYuan Lu
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  5. YanNing Yang
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Correspondence to ZhiYong Zhang.

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Zhang, W., Zhang, F., Zhang, Z. et al. A first-principles study of the size-dependent electronic properties of SiC nanotubes. Sci. China Phys. Mech. Astron. 53, 1333–1338 (2010). https://doi.org/10.1007/s11433-010-4029-7

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  • DOI: https://doi.org/10.1007/s11433-010-4029-7

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