https://doi.org/10.1140/epjp/s13360-023-04667-x
Regular Article
Hydrogenation and fluorination of graphene, boron nitride, bc
n nanowires and nanoribbons with defects via DFT
Departamento de Física, CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900, João Pessoa, PB, Brazil
a
thiagoguerra@servidor.uepb.edu.br
Received:
28
July
2023
Accepted:
7
November
2023
Published online:
21
November
2023
We investigated the structural, energetic, magnetic, and electronic characteristics of graphene, boron nitride, bcn nanowires, and defective nanoribbons saturated with hydrogen and fluorine atoms. The findings indicate that nanowires exhibit strong linear bonds, high formation energies, and positive phonon frequencies, thereby rendering them dynamically stable. However, saturation transforms these bonds into unstable zigzags, making them unstable. Non-saturated edges of nanoribbons have high formation energy, spin polarization, and narrow energy gaps within the band structure. We observe a reduction in the formation energy and an opening of an energy gap as a result of edge saturation in nanoribbons.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
