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首页> 外文期刊>Optical and quantum electronics >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

机译：Stana-Silicene作为新型纳米材料的电子和电气性能的DFT研究

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摘要

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, SnSi_3, and SnSi_7) 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 SnSi_3 and SnSi_7. 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 nano-materials behave as a semiconductor material within direct electronic band gaps.
机译：在本文中，我们报道了将2-D纳米材料（SNSI）作为可以合成的新型纳米材料的计算研究。该研究主要基于密度泛函理论计算，该计算是在Wien2K码中实施的。实际上，我们计算了电子带结构，带隙，DOS，形成能量和三种类型的单层 - 硅的电导率等电子特性; （SNSI，SNSI_3和SNSI_7）具有各种浓度（50％，25％和12.5％）的Sn和锡原子。通过在各种浓度的Sn原子内计算这些材料的形成能量，我们观察到SNSI单层具有比SNSI_3和SNSI_7更多的稳定性。另一个重要结果是SNSI的电导率取决于SN原子的浓度。实际上，它通过增加Sn原子的浓度来增加。通过使用各种浓度的锡原子，我们发现所有这些纳米材料在直接电子带间隙内都表现为半导体材料。

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  • 来源
    《Optical and quantum electronics》 |2020年第9期|399.1-399.9|共9页
  • 作者

    M. Houmad; O. Dakir; M. Khuili; Mohammed H. Mohammed; H. Ez-Zahraouy; A. El Kenz; A. Benyoussef;

  • 作者单位

    Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI) Faculty of Science Mohammed V University in Rabat P.O. B 1014 Rabat Morocco;

    Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI) Faculty of Science Mohammed V University in Rabat P.O. B 1014 Rabat Morocco;

    Superior School of Technology (EST-Khenifra) University of Sultan Moulay Slimane PB 170 Khenifra 54000 Morocco;

    Department of Physics Southern Illinois University Carbondale IL 62901 USA Department of Physics College of Science Thi-Qar University Nassiriya 64000 Iraq;

    Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI) Faculty of Science Mohammed V University in Rabat P.O. B 1014 Rabat Morocco;

    Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI) Faculty of Science Mohammed V University in Rabat P.O. B 1014 Rabat Morocco;

    Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI) Faculty of Science Mohammed V University in Rabat P.O. B 1014 Rabat Morocco Hassan Ⅱ Academy of Science and Technology Rabat Morocco;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Stana-silicene; DFT; Electronic band gap; Semiconductor; Electrical conductivity;

    机译：Stana-silicene;DFT;电子乐队隙;半导体;电导率;

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