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Ab initio study of the effect of hydrogen adsorption on the electronic, magnetic and optical behavior of M-graphene (M = O, F) sheet

Author

Listed:
  • Ali I. Ismail

    (Chemistry Department, Rabigh College of Science and Art, King Abdulaziz University, Jeddah, Saudi Arabia)

  • A. A. Mubarak

    (#x2020;Physics Department, Rabigh College of Science and Art, King Abdulaziz University, Jeddah, Saudi Arabia)

Abstract

Adsorption of hydrogen atoms on pure and modified graphene layers was studied by density functional theory (DFT). Modifications were made to the graphene layers by adding M adatom (M = O or F). The relaxed structures, energetic, electronic and magnetic properties of the M-graphene, H-graphene and M-graphene-NH layers were studied theoretically using the full-potential linearized augmented plane wave (FP-LAPW) within the generalized gradient approximation (GGA). The results showed that the presence of O or F as adatom on graphene allowed the stability of multi-H atom adsorption with a large and positive adsorption energy. A bandgap opening was observed for O-graphene-3H and O-graphene-4H sheets. Also, O-graphene, O-graphene-H and F-graphene-NH were found to have metallic behavior. O-graphene-3H sheet was found to have a half-metallic ferromagnetic behavior since its total magnetic moments is equal to an integer. In addition, the band structure shows that O-graphene-3H sheet is a semiconductor. Useful optical applications are predicted for M-graphene-NH sheet due to the absorption and reflectivity results.

Suggested Citation

  • Ali I. Ismail & A. A. Mubarak, 2018. "Ab initio study of the effect of hydrogen adsorption on the electronic, magnetic and optical behavior of M-graphene (M = O, F) sheet," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 29(09), pages 1-15, September.
    • Handle: RePEc:wsi:ijmpcx:v:29:y:2018:i:09:n:s0129183118500924
    DOI: 10.1142/S0129183118500924
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