Structural and electronic properties of fluorinated boron nitride monolayers

D. Silva, S. Azevedo and J. R. Kaschny ()
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D. Silva: Universidade Federal da Paraíba
S. Azevedo: Universidade Federal da Paraíba
J. R. Kaschny: Instituto Federal da Bahia

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 1, 1-11

Abstract: 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

Date: 2021
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DOI: 10.1140/epjb/s10051-020-00012-8

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