Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning

doi:https://doi.org/10.1021/jz100753x

Title: Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning

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Abstract

We investigate the energetics of forming heteronanotubes, which are combinations of pure carbon nanotube (CNT) segments and boron-nitride nanotube (BNNT)segments. Our density functional theory calculations predict that the adverse impacts of heterojunctions on the nanotube stability can be minimized if the CNTand/or the BNNT building block segments are sufficiently large along the axial direction (corresponding to circular junctions). As such, carbon-boron-nitride heteronanotubes can be thermodynamically competitive in stability, as compared to pure CNTs and BNNTs of similar geometry, and this is in good agreement with previous experimental observations. In addition, we find that the highest occupied crystal orbital/lowest unoccupied crystal orbital (HOCO-LUCO) gap of carbon-boron-nitride heteronanotubes can be significantly tuned by modifying the CNT and BNNT combinations, the tube chirality, or the junction geometry (i.e., circular or linear).

Authors:: An, Wei; Turner, C H

Publication Date:: 2010-08-05

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1006295

DOE Contract Number:: AC05-76RL01830

Resource Type:: Journal Article

Journal Name:: The Journal of Physical Chemistry Letters, 1(15):2269-2273

Additional Journal Information:: Journal Volume: 1; Journal Issue: 15

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 77 NANOSCIENCE AND NANOTECHNOLOGY; CARBON; CHIRALITY; FUNCTIONALS; GEOMETRY; HETEROJUNCTIONS; NANOTUBES; STABILITY; TUNING; Environmental Molecular Sciences Laboratory

Citation Formats


                    An, Wei, and Turner, C H. Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning.  United States: N. p., 2010. 
        Web.  doi:10.1021/jz100753x.

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                    An, Wei, & Turner, C H. Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning.  United States.  https://doi.org/10.1021/jz100753x

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                    An, Wei, and Turner, C H. Thu .  
        "Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning".  United States.  https://doi.org/10.1021/jz100753x.

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@article{osti_1006295,

  title        = {Linking Carbon and Boron-Nitride Nanotubes: Heterojunction Energetics and Band Gap Tuning},

  author       = {An, Wei and Turner, C H},

  abstractNote = {We investigate the energetics of forming heteronanotubes, which are combinations of pure carbon nanotube (CNT) segments and boron-nitride nanotube (BNNT)segments. Our density functional theory calculations predict that the adverse impacts of heterojunctions on the nanotube stability can be minimized if the CNTand/or the BNNT building block segments are sufficiently large along the axial direction (corresponding to circular junctions). As such, carbon-boron-nitride heteronanotubes can be thermodynamically competitive in stability, as compared to pure CNTs and BNNTs of similar geometry, and this is in good agreement with previous experimental observations. In addition, we find that the highest occupied crystal orbital/lowest unoccupied crystal orbital (HOCO-LUCO) gap of carbon-boron-nitride heteronanotubes can be significantly tuned by modifying the CNT and BNNT combinations, the tube chirality, or the junction geometry (i.e., circular or linear).},

  doi          = {10.1021/jz100753x},

  url          = {https://www.osti.gov/biblio/1006295},
  journal      = {The Journal of Physical Chemistry Letters, 1(15):2269-2273},
number       = 15,

  volume       = 1,

  place        = {United States},

  year         = {2010},

  month        = {8}

}

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