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Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

机译:双轴应变调制氢化2D四方硅的电子结构

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Silicene-based materials have attracted great attention due to their easier incorporation into silicon-based devices and components. In addition to the reported hydrogenated 2D tetragonal silicene (gamma-SiH), we propose two stable atomic configurations of hydrogenated 2D tetragonal silicene (alpha-SiH and beta-SiH) based on first-principles calculation. The calculated results indicate hydrogenation can effectively open the band gap of 2D tetragonal silicene, alpha-SiH is a semiconductor with a direct band gap of 2.436 eV whereas beta-SiH is indirect band gap of 2.286 eV. We also find that the electronic band structure of alpha-SiH, beta-SiH and gamma-SiH can be modulated via biaxial strain. By applying biaxial strain in the range of -10% to 12%, the band gap of alpha-SiH, beta-SiH and gamma-SiH can be tuned in a range of 1.732-2.585 eV. Furthermore, direct-indirect or indirect-direct transition can be induced under biaxial strain, showing a high degree of flexibility in electronic band structure. The research not only broadens the diversity of hydrogenated 2D tetragonal silicenes, but also provides more possibilities of their applications in spintronic devices.
机译:由于它们更容易进入基于硅的设备和组件,基于硅基材料引起了很大的关注。除了报道的氢化2D四方硅(γ-SIH)之外,我们提出了基于第一原理计算的两种稳定的氢化2D四方硅(α-SIH和BETA-SIH)的原子构型。计算结果表明氢化可以有效地打开2D四方硅的带隙,α-SiH是具有2.436eV的直接带隙的半导体,而Beta-Sih是2.286eV的间接带隙。我们还发现α-SiH,β-SiH和γ-SiH的电子带结构可以通过双轴菌株调节。通过在-10%至12%的范围内施加双轴应变,可以在1.732-2.585eV的范围内调谐α-SiH,β-SiH和γ-SiH的带隙。此外,可以在双轴应变下引导直接间接或间接直接转变,显示电子带结构的高度灵活性。该研究不仅拓宽了氢化的2D四方硅片的多样性,而且还提供了它们在旋转式装置中的应用更多的可能性。

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    《RSC Advances》 |2019年第72期|共7页
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  • 正文语种 eng
  • 中图分类 化学;
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