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Hydrogenation and fluorination of graphene, boron nitride, bc\(_{2}\)n nanowires and nanoribbons with defects via DFT

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Abstract

We investigated the structural, energetic, magnetic, and electronic characteristics of graphene, boron nitride, bc\(_{2}\)n 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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Acknowledgements

We would like to thank the financial support provided by the Brazilian Agencies CNPq (scholarship 151333/2022-0), CAPES and Pronex-Fapesq/PB-MCT/CNPq (Grants 006/2018 and 151/2018).

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Authors and Affiliations

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

    T. Guerra, A. K. M. Pinto, J. M. Pontes, D. S. Gomes & S. Azevedo

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  1. T. Guerra
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  2. A. K. M. Pinto
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Contributions

TG involved in investigation, visualization, project administration, writing, review, and validation. JMP involved in investigation, visualization, and writing. AKMP involved in review and writing. DSG involved in investigation, visualization, and writing. SA involved in review, validation, project administration, and supervision.

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Correspondence to T. Guerra.

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Guerra, T., Pinto, A.K.M., Pontes, J.M. et al. Hydrogenation and fluorination of graphene, boron nitride, bc\(_{2}\)n nanowires and nanoribbons with defects via DFT. Eur. Phys. J. Plus 138, 1033 (2023). https://doi.org/10.1140/epjp/s13360-023-04667-x

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