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

Hassan Chataoui; Lahoucine Bahsis; Hafid Anane; Abdellah Jarid; Soufiane El Houssame

doi:10.1007/s00894-022-05251-3

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

J Mol Model. 2022 Aug 8;28(9):250. doi: 10.1007/s00894-022-05251-3.

Authors

Hassan Chataoui¹, Lahoucine Bahsis², Hafid Anane³, Abdellah Jarid⁴, Soufiane El Houssame⁵

Affiliations

¹ Laboratoire des Sciences des Matériaux, Mathématiques et Environnement, Université Sultan Moulay Slimane, Faculté Polydisciplinaire de Khouribga, B.P 145, 25000, Khouribga, Morocco.
² Department of Chemistry, Faculty of Science, Laboratory of Coordination Chemistry and Analytics (LCCA), Chouaïb Doukkali University, B.P. 20, 24000, El Jadida, Morocco.
³ Laboratory of Analytical and Molecular Chemistry, LCAM, Polydisciplinary Faculty of Safi, Cadi Ayyad University, Safi, Morocco.
⁴ Department of Chemistry, Faculty of Sciences Semlalia, Cadi Ayyad University, 40000, Marrakech, Morocco.
⁵ Laboratoire des Sciences des Matériaux, Mathématiques et Environnement, Université Sultan Moulay Slimane, Faculté Polydisciplinaire de Khouribga, B.P 145, 25000, Khouribga, Morocco. hous_soufiane@hotmail.com.

PMID: 35939130
DOI: 10.1007/s00894-022-05251-3

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 (Si_xC_y) 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.

Keywords: DFT; DOS; ELF; Hyperconjugation; LOL; Silagraphene.