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      Investigation of new two-dimensional materials derived from stanene

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      Author(s)
      Fadaie, M.
      Shahtahmassebi, N.
      Roknabad, M. R.
      Gulseren, O.
      Date
      2017-09
      Source Title
      Computational Materials Science
      Print ISSN
      0927-0256
      Publisher
      Elsevier
      Volume
      137
      Pages
      208 - 214
      Language
      English
      Type
      Article
      Item Usage Stats
      197
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      148
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      Abstract
      In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are replaced with a group- IV atom, namely C, Si or Ge. So, we investigate the structural, electronic and optical properties of SnC, SnGe and SnSi by means of density functional theory based first-principles calculations. Based on our structure optimization calculations, we conclude that while SnC assumes almost flat structure, the other ones have buckled geometry like stanene. In terms of the cohesive energy, SnC is the most stable structure among them. The electronic properties of these structures strongly depend on the substituted atom. We found that SnC is a large indirect band gap semiconductor, but SnSi and SnGe are direct band gap ones. Optical properties are investigated for two different polarization of light. In all structures considered in this study, the optical properties are anisotropic with respect to the polarization of light. While optical properties exhibit features at low energies for parallel polarization, there is sort of broad band at higher energies after 5 eV for perpendicular polarization of the light. This anisotropy is due to the 2D nature of the structures. © 2017 Elsevier B.V.
      Keywords
      2D materials
      DFT
      Optical properties
      Stanene
      Anisotropy
      Atoms
      Calculations
      Crystal atomic structure
      Density functional theory
      Electronic properties
      Energy gap
      Germanium
      Optical properties
      Polarization
      Structural optimization
      Tin
      Electronic and optical properties
      First-principles calculation
      Parallel polarization
      Perpendicular polarization
      Stanene
      Structure optimization
      Two Dimensional (2 D)
      Two-dimensional materials
      Structural properties
      Permalink
      http://hdl.handle.net/11693/37414
      Published Version (Please cite this version)
      https://doi.org/10.1016/j.commatsci.2017.05.041
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      • Department of Physics 2484
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