First-principles study on atomistic and electronic structures of boron-nitrogen and boron-phosphorous nanoribbons, nanorings, and nanotubes

Youkie Matsunaga, Kohei Sano, Kyozaburo Takeda

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    1 Citation (Scopus)

    Abstract

    We computationally study the atomistic and electronic structures of boron-phosphorous (BP) nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs) by comparison with similar boron-nitride (BN) nanostructures. We consider polyacene (PAC)-type NRBs. First-principles calculations demonstrate that BN PAC-type finite NRBs conserve the flatness of the NRB plane whereas BP NRBs result in bendings along the NRB plane. Rolling of an NRB (head to tail) produces an NRG. Accordingly, a specific NRG with a "magic ring number" is produced in the BP system whereas BN-NRGs freely produced various ring numbers as well as cyclacene systems. Stacking of NRGs further produces an NTB whose electronic characteristics are determined by the chiral index. However, the band-edge states of heteroatom NTBs are controlled by the difference in the on-site energies rather than by the chiral index.

    Original languageEnglish
    Article number065001
    JournalJapanese Journal of Applied Physics
    Volume56
    Issue number6
    DOIs
    Publication statusPublished - 2017 Jun 1

    Fingerprint

    Nanorings
    Nanoribbons
    boron nitrides
    Nanotubes
    Electronic structure
    Boron
    nanotubes
    boron
    electronic structure
    Nitrogen
    nitrogen
    Boron nitride
    rings
    flatness
    electronics
    Nanostructures
    energy

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    Cite this

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    title = "First-principles study on atomistic and electronic structures of boron-nitrogen and boron-phosphorous nanoribbons, nanorings, and nanotubes",
    abstract = "We computationally study the atomistic and electronic structures of boron-phosphorous (BP) nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs) by comparison with similar boron-nitride (BN) nanostructures. We consider polyacene (PAC)-type NRBs. First-principles calculations demonstrate that BN PAC-type finite NRBs conserve the flatness of the NRB plane whereas BP NRBs result in bendings along the NRB plane. Rolling of an NRB (head to tail) produces an NRG. Accordingly, a specific NRG with a {"}magic ring number{"} is produced in the BP system whereas BN-NRGs freely produced various ring numbers as well as cyclacene systems. Stacking of NRGs further produces an NTB whose electronic characteristics are determined by the chiral index. However, the band-edge states of heteroatom NTBs are controlled by the difference in the on-site energies rather than by the chiral index.",
    author = "Youkie Matsunaga and Kohei Sano and Kyozaburo Takeda",
    year = "2017",
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    TY - JOUR

    T1 - First-principles study on atomistic and electronic structures of boron-nitrogen and boron-phosphorous nanoribbons, nanorings, and nanotubes

    AU - Matsunaga, Youkie

    AU - Sano, Kohei

    AU - Takeda, Kyozaburo

    PY - 2017/6/1

    Y1 - 2017/6/1

    N2 - We computationally study the atomistic and electronic structures of boron-phosphorous (BP) nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs) by comparison with similar boron-nitride (BN) nanostructures. We consider polyacene (PAC)-type NRBs. First-principles calculations demonstrate that BN PAC-type finite NRBs conserve the flatness of the NRB plane whereas BP NRBs result in bendings along the NRB plane. Rolling of an NRB (head to tail) produces an NRG. Accordingly, a specific NRG with a "magic ring number" is produced in the BP system whereas BN-NRGs freely produced various ring numbers as well as cyclacene systems. Stacking of NRGs further produces an NTB whose electronic characteristics are determined by the chiral index. However, the band-edge states of heteroatom NTBs are controlled by the difference in the on-site energies rather than by the chiral index.

    AB - We computationally study the atomistic and electronic structures of boron-phosphorous (BP) nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs) by comparison with similar boron-nitride (BN) nanostructures. We consider polyacene (PAC)-type NRBs. First-principles calculations demonstrate that BN PAC-type finite NRBs conserve the flatness of the NRB plane whereas BP NRBs result in bendings along the NRB plane. Rolling of an NRB (head to tail) produces an NRG. Accordingly, a specific NRG with a "magic ring number" is produced in the BP system whereas BN-NRGs freely produced various ring numbers as well as cyclacene systems. Stacking of NRGs further produces an NTB whose electronic characteristics are determined by the chiral index. However, the band-edge states of heteroatom NTBs are controlled by the difference in the on-site energies rather than by the chiral index.

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