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B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2021, 12, 20, 4823-4832
    Physical Insights into Materials and Molecular Properties

    B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance
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    • Jingcheng Qi
      Jingcheng Qi
      State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China
      More by Jingcheng Qi
    • Shiyao Wang
      Shiyao Wang
      State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China
      More by Shiyao Wang
    • Junjie Wang*
      Junjie Wang
      State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China
      *Email: [email protected]
      More by Junjie Wang
      Orcidhttps://orcid.org/0000-0002-6428-2233
    • Naoto Umezawa
      Naoto Umezawa
      Data & Information Technology Center, Samsung Electronics, 1, Samsungjeonja-ro, Hwaseong-si, Gyeonggi-do 18448, South Korea
      More by Naoto Umezawa
    • Vladislav A. Blatov
      Vladislav A. Blatov
      Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Molodogvardeyskaya St. 244, Samara 443100, Russia
      State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China
      More by Vladislav A. Blatov
      Orcidhttps://orcid.org/0000-0002-4048-7218
    • Hideo Hosono
      Hideo Hosono
      Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan
      More by Hideo Hosono
      Orcidhttps://orcid.org/0000-0001-9260-6728
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2021, 12, 20, 4823–4832
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    https://doi.org/10.1021/acs.jpclett.1c00913
    Published May 17, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    An ab initio evolutionary search algorithm was combined with density functional theory (DFT) calculations to predict a series of 2-D BxNy (1 < x/y ≤ 2). Particularly, B5N3 and B7N5 monolayers have sufficiently low formation enthalpy and excellent dynamic stability that make them promising for synthesis in experiments. Electronic structure calculations reveal that B5N3 and B7N5 monolayers possess an indirect band gap of 1.99 eV and a direct band gap of 2.40 eV, respectively. The calculated absorption coefficients for B5N3 and B7N5 monolayers are significantly improved in the low end of the visible region compared with that of 2-D h-BN. Moreover, our calculations reveal that both B5N3 and B7N5 monolayers have high electron carrier mobilities. The narrow band gaps, high carrier mobilities, strong near-ultraviolet absorption, and high synthesis possibility of B5N3 and B7N5 monolayers render them promising new materials for application in novel electronics and environmentally benign solar energy conversion.

    Copyright © 2021 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.1c00913.

    • Crystal structures and phonon dispersive curves of B5N4, B8N4, B6N5, B7N4, B6N4, B8, and B12; AIMD simulations of B5N3 and B7N5 at 2000 K; topological analysis of B5N3 and B7N5; structural data and high symmetric points of Brillouin zone of B5N3 and B7N5; equilibrium distances and binding energies of B5N3/graphene, B7N5/graphene, and h-BN/graphene bilayers; the values of total energy shift of B5N3 and B7N5 as a function of lattice deformation (PDF)

    • B5N3 (CIF)

    • B7N5 (CIF)

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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2021, 12, 20, 4823–4832
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.1c00913
    Published May 17, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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