Investigation on the electronic structures and nonlinear optical properties of pristine boron nitride and boron nitride-carbon heterostructured single-wall nanotubes by the elongation method

Wei Chen, Guang Tao Yu, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticlepeer-review

    26 Citations (Scopus)

    Abstract

    Ab initio elongation method calculations have been performed on the electronic structures of the single-wall pristine boron nitride (BN) and boron nitride-carbon (BN/C) heterostructured nanotubes. This work is a first step toward the application of the elongation method to nanotube systems. For different kinds of BN and BN/C nanotubes, the errors per atom introduced by the elongation method are negligibly small and closed to 10-8i au, which indicates that elongation method is reliable for the investigation of BN nanotubes systems. Moreover, the carbon-doped effect on the nonlinear optical (NLO) properties of a BN nanotube is investigated. It is found that the α and γ values of armchair BN/C heterostructured nanotubes may be tuned by controlling the carbon content. With the increase of the concentration of carbon, the corresponding α and γ values of BN/C nanotubes increase. It will be useful for the designing of NLO materials.

    Original languageEnglish
    Pages (from-to)8447-8454
    Number of pages8
    JournalJournal of Physical Chemistry C
    Volume113
    Issue number19
    DOIs
    Publication statusPublished - May 14 2009

    All Science Journal Classification (ASJC) codes

    • Electronic, Optical and Magnetic Materials
    • Energy(all)
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films

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