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Structural and electronic properties of fluorinated boron nitride monolayers

Author

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  • D. Silva

    (Universidade Federal da Paraíba)

  • S. Azevedo

    (Universidade Federal da Paraíba)

  • J. R. Kaschny

    (Instituto Federal da Bahia)

Abstract

In the present work, the relative stability and electronic structures of fluorinated BN monolayers were investigated using first-principles calculations. The studied structures are fluorinated h-BN monolayers in the chair-like and in a boat-like configuration. It is also investigated the effect of typical point defects, namely, anti-sites, the incorporation of a substitutional carbon atom and vacant fluorine decoration. The obtained results indicate that chair-like fully fluorinated BN monolayers are more stable than boat-like configurations. Furthermore, the introduction of a substitutional carbon impurity, as well as the removal of an F atom, induces the appearance of a net magnetic moment. In addition, it is observed that the presence of defects or the absence of an F atom produces significant changes in the band structure when compared with a non-defective fully fluorinated BN layer. Graphic Abstract

Suggested Citation

  • D. Silva & S. Azevedo & J. R. Kaschny, 2021. "Structural and electronic properties of fluorinated boron nitride monolayers," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(1), pages 1-11, January.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:1:d:10.1140_epjb_s10051-020-00012-8
    DOI: 10.1140/epjb/s10051-020-00012-8
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