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Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies

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Abstract 

Recently, fully π-functional two-dimensional (2D) materials have been reported for electronic device applications. Graphene is one of these 2D materials that is attributed to 2D electron confinement effects and exhibits an aromatic character; however, it is characterized by vanishing the bandgap energy. Hence, research was focused on the discovery of graphene-based 2D materials to reduce the bandgap energy. Herein, we investigate the silagraphene structures (SixCy) using DFT calculations to undertake and improve structural, physico-chemical, and electronic properties. Various types of 2D networks have been investigated by considering C–C and C–Si bonds in relative positions. Both conjugation and hyperconjugation phenomenon have been deeply examined and it seemed that they take advantage of each other depending on the C–C and C–Si bond positions. Localized orbital locator (LOL) and electron localization function (ELF) were also performed to examine the electronic densities in the investigated 2D networks and unveil the electronic properties of the studied materials.

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Authors and Affiliations

  1. Laboratoire des Sciences des Matériaux, Mathématiques et Environnement, Université Sultan Moulay Slimane, Faculté Polydisciplinaire de Khouribga, B.P 145, 25000, Khouribga, Morocco

    Hassan Chataoui & Soufiane El Houssame

  2. Department of Chemistry, Faculty of Science, Laboratory of Coordination Chemistry and Analytics (LCCA), Chouaïb Doukkali University, B.P. 20, 24000, El Jadida, Morocco

    Lahoucine Bahsis

  3. Laboratory of Analytical and Molecular Chemistry, LCAM, Polydisciplinary Faculty of Safi, Cadi Ayyad University, Safi, Morocco

    Hafid Anane

  4. Department of Chemistry, Faculty of Sciences Semlalia, Cadi Ayyad University, 40000, Marrakech, Morocco

    Abdellah Jarid

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  1. Hassan Chataoui
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  3. Hafid Anane
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Hassan Chataoui: performing calculations, software, writing an original draft. Lahoucine Bahsis: conceptualization and interpretation of the results. Hafid Anane: conceptualization and interpretation of the results. Abdellah Jarid: conceptualization and interpretation of the results. Soufiane El Houssame: methodology, conceptualization, writing—review and editing, and supervision.

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The present research is a part of a Ph.D. thesis work by the author Hassan Chataoui.

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Chataoui, H., Bahsis, L., Anane, H. et al. Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies. J Mol Model 28, 250 (2022). https://doi.org/10.1007/s00894-022-05251-3

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