https://doi.org/10.1140/epjb/s10051-020-00012-8
Regular Article - Computational Methods
Structural and electronic properties of fluorinated boron nitride monolayers
1
Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900, João Pessoa, PB, Brazil
2
Instituto Federal da Bahia, Campus Vitoria da Conquista, Av. Sergio Vieira de Mello 3150, 45078-900, Vitória da Conquista, BA, Brazil
Received:
6
August
2020
Accepted:
9
November
2020
Published online:
11
January
2021
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.
© EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
