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Hydrogen-induced sp~2-sp~3 rehybridization in epitaxial silicene

机译：氢诱导外延硅中sp〜2-sp〜3的再杂交

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摘要

We report on the hydrogenation of (3 x 3)/(4 x 4) silicene epitaxially grown on Ag(111) studied by in situ Raman spectroscopy and state-of-the-art ah initio calculations. Our results demonstrate that hydrogenation of (3 x 3)/(4 x 4) silicene leads to the formation of two different atomic structures which exhibit distinct spectral vibrational modes. Raman selection rules clearly show that the Si atoms undergo a rehybridization in both cases from a mixed sp~2-sp~3 to a dominating sp3 state increasing the distance between the two silicene sublattices. This results in a softening of the in-plane and a stiffening of the out-of-plane phonon modes. Nevertheless, hydrogenated epitaxial silicene retains a two-dimensional nature and hence can be considered as epitaxial silicane. The level of hydrogenation can be determined by the intensity ratio of the Raman modes with different symmetries.
机译：我们报告了外加生长在Ag（111）上外延生长的（3 x 3）/（4 x 4）硅硅的氢化作用，该氢化作用通过原位拉曼光谱法和最先进的ah初始计算进行了研究。我们的结果表明（3 x 3）/（4 x 4）硅的氢化导致形成两个不同的原子结构，这些结构表现出不同的光谱振动模式。拉曼选择规则清楚地表明，在两种情况下，Si原子都会从混合的sp〜2-sp〜3到占主导的sp3状态进行再杂化，从而增加了两个硅亚晶格之间的距离。这导致平面内的软化和平面外的声子模的加强。然而，氢化的外延硅保持了二维性质，因此可以认为是外延硅烷基。氢化程度可以通过具有不同对称性的拉曼模式的强度比来确定。

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  • 来源
    《Physical review》 |2017年第23期|235423.1-235423.6|共6页
  • 作者

    Dmytro Solonenko; Volodymyr Dzhagan; Seymur Cahangirov; Cihan Bacaksiz; Hasan Sahin; Dietrich R. T. Zahn; Patrick Vogt;

  • 作者单位

    Semiconductor Physics, Chemnitz University of Technology, 09126 Chemnitz, Germany;

    Semiconductor Physics, Chemnitz University of Technology, 09126 Chemnitz, Germany;

    UNAM-National Nanotechnology Research Center and Institute of Materials Science and Nanotechnology,Bilkent University, 06800 Ankara, Turkey;

    Department of Physics, Izmir Institute of Technology, 35430 Izmir, Turkey;

    Department of Photonics, Izmir Institute of Technology, 35430 Izmir, Turkey ,ICTP-ECAR Eurasian Center for Advanced Research, Izmir Institute of Technology, 35430, Izmir, Turkey;

    Semiconductor Physics, Chemnitz University of Technology, 09126 Chemnitz, Germany;

    Semiconductor Physics, Chemnitz University of Technology, 09126 Chemnitz, Germany;

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