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

Ali I. Ismail and A. A. Mubarak ()
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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

International Journal of Modern Physics C (IJMPC), 2018, vol. 29, issue 09, 1-15

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.

Keywords: FP-LAPW; graphene; hydrogen; M-graphene; adsorption (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1142/S0129183118500924

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