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Structural and electronic properties of fluorinated boron nitride monolayers

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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.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All information needed to replicate the calculations is provided in the text.]

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Acknowledgements

The authors would like to thank the substantial support from Brazilian science agencies CNPq, CAPES, project INCT Nanomateriais de Carbono and Pronex Fapesq-PB/CNPq.

All authors contributed equally to the calculations, data analysis and manuscript writing.

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Authors and Affiliations

  1. Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900, João Pessoa, PB, Brazil

    D. Silva & S. Azevedo

  2. Instituto Federal da Bahia, Campus Vitoria da Conquista, Av. Sergio Vieira de Mello 3150, 45078-900, Vitória da Conquista, BA, Brazil

    J. R. Kaschny

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  1. D. Silva
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Correspondence to J. R. Kaschny.

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Silva, D., Azevedo, S. & Kaschny, J.R. Structural and electronic properties of fluorinated boron nitride monolayers. Eur. Phys. J. B 94, 2 (2021). https://doi.org/10.1140/epjb/s10051-020-00012-8

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