Band Gap Engineering of BN Sheets by Interlayer Dihydrogen Bonding and Electric Field Control

Authors

  • Qing Tang,

    1. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931 (USA)
    2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071 (China)
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  • Prof. Dr. Zhen Zhou,

    Corresponding author
    1. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071 (China)
    • Zhen Zhou, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071 (China)

      Zhongfang Chen, Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931 (USA)

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  • Prof. Panwen Shen,

    1. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071 (China)
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  • Prof. Dr. Zhongfang Chen

    Corresponding author
    1. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931 (USA)
    • Zhen Zhou, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Institute of New Energy Material Chemistry, Computational Center for Molecular Science, Nankai University, Tianjin 300071 (China)

      Zhongfang Chen, Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931 (USA)

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Abstract

original image

An unconventional bonding: The presence of interlayer B[BOND]H⋅⋅⋅H[BOND]N dihydrogen bonds in hydrogenated bilayer BN nanosheets reduces the intrinsic large band gap of the chair-type BN conformation owing to interlayer charge transfer. In contrast, the insulating properties of the thermodynamically more stable stirrup-type bilayer BN can be engineered by applying an electric field. These results illuminate a new pathway for band gap engineering of 2D BN nanomaterials.

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