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Intrinsic Charge Separation and Tunable Electronic Band Gap of Armchair Graphene Nanoribbons Encapsulated in a Double-Walled Carbon Nanotube

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2013, 4, 8, 1328-1333
    Physical Processes in Nanomaterials and Nanostructures

    Intrinsic Charge Separation and Tunable Electronic Band Gap of Armchair Graphene Nanoribbons Encapsulated in a Double-Walled Carbon Nanotube
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    † Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany
    ‡ Department of Physics and Astronomy and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States
    § School of Engineering, University of California, Merced, California 95343, United States
    *E-mail: [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2013, 4, 8, 1328–1333
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    https://doi.org/10.1021/jz400037j
    Published April 7, 2013
    Copyright © 2013 American Chemical Society
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    Abstract

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    Recent synthesis of nanocomposite structures of graphene nanoribbons (GNRs) encapsulated in a carbon nanotube (CNT) has opened a new avenue for exploring new functionalities for applications in nanotechnology. This new class of carbon nanocomposites is expected to possess electronic properties beyond those offered by the constituent parts of nanotubes and nanoribbons; unveiling such new properties and understanding the underlying physics are among the most pressing issues in the study of these promising materials. Here, we report on first-principles calculations of the electronic properties of armchair GNRs encapsulated in a zigzag double-walled CNT. This unique structural configuration produces an intrinsic charge separation with electrons and holes localized in the outer tube and the ribbon, respectively, while the inner tube remains charge-neutral, forming an n-type/intrinsic/p-type semiconducting heterojunction due to the staggered lineup of the band structures of the constituent parts. The electronic band gap of the nanocomposite can be tuned sensitively by the changing width of encapsulated GNRs. Such intrinsic charge separation and widely tunable electronic properties without doping or an external field make this class of new carbon nanocomposites promising candidates for photovoltaic and electronics applications.

    Copyright © 2013 American Chemical Society

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    Supporting Information

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    Band structure and wave function distributions of band edge states of An–H2GNR@Z20–Z29–CNT (n = 7–10), A7–H2GNR@Z16–Z26–CNT and GNR@SWCNT, as well as VASP results. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    This article is cited by 13 publications.

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    2. Chundong Wang, Yan-Sheng Li, Jianjun Jiang, and Wei-Hung Chiang . Controllable Tailoring Graphene Nanoribbons with Tunable Surface Functionalities: An Effective Strategy toward High-Performance Lithium-Ion Batteries. ACS Applied Materials & Interfaces 2015, 7 (31) , 17441-17449. https://doi.org/10.1021/acsami.5b04864
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2013, 4, 8, 1328–1333
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jz400037j
    Published April 7, 2013
    Copyright © 2013 American Chemical Society
    Request reuse permissions

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