DFT study of electronic and electrical properties of stana-silicene as a novel 2D nanomaterial
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DFT study of electronic and electrical properties of stana‑silicene as a novel 2D nanomaterial M. Houmad1 · O. Dakir1 · M. Khuili2 · Mohammed H. Mohammed3,4 · H. Ez‑Zahraouy1 · A. El Kenz1 · A. Benyoussef1,5 Received: 19 April 2020 / Accepted: 27 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this paper, we reported a computational study of the 2-D nanomaterial (SnSi) as a possible new nanomaterial to be synthesized. This study is chiefly based on density functional theory calculation, which is implemented in the wien2k code. In fact, we calculated the electronic properties such as electronic band structures, band gaps, DOS, formation energy, and electrical conductivity of three types of monolayers Stana-Silicene; (SnSi, SnSi3, and SnSi7) with various concentrations (50%, 25%, and 12.5%) of the Sn and the Tin atoms. By computing the formation energy of these materials within various concentrations of the Sn atoms, we observed that the SnSi monolayer has more stability than SnSi3 and SnSi7. Another important result is that the electrical conductivity of SnSi depends on the concentrations of the Sn atoms. Indeed, it increases by increasing the concentration of the Sn atoms. By using various concentrations of the Tin atoms, we found out that all these nanomaterials behave as a semiconductor material within direct electronic band gaps. Keywords Stana-silicene · DFT · Electronic band gap · Semiconductor · Electrical conductivity
1 Introduction Several scientific studies have been carried out to improve the solar cell efficiency. The discovery of graphene has been conducted in the Centre of Mesoscopic and Nanotechnology of Manchester University, UK by Novoselov et al. (2004, 2005), Dos Santos et al. (2007). * M. Houmad [email protected] 1
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University in Rabat, P.O. B 1014, Rabat, Morocco
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Superior School of Technology (EST‑Khenifra), University of Sultan Moulay Slimane, PB 170, Khenifra 54000, Morocco
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Department of Physics, Southern Illinois University, Carbondale, IL 62901, USA
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Department of Physics, College of Science, Thi-Qar University, Nassiriya 64000, Iraq
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Hassan II Academy of Science and Technology, Rabat, Morocco
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Graphene, 2-D nanomaterial, is composed of carbon atoms in the hexagonal structures. The band length between two carbon atoms is equal 0.142 nm, as measured in the previous studies (Al-Abboodi et al. 2017; Garcia et al. 2008). Recently, researchers are being focused on using graphene in the solar cells, but the big problem is its metallic nanomaterial property. Therefore, scientists are using theoretical and experimental methods such as chemical doping and adsorption method used to improve and control the electronic properties (Varykhalov et al. 2010; Houmad et al. 2018; Ullah et al. 2015; Houmad et al. 2017; Denis et al. 2017; Wang et al. 2014; Sirikumara et al
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