Investigation of new two-dimensional materials derived from stanene
Date
2017-09Source Title
Computational Materials Science
Print ISSN
0927-0256
Publisher
Elsevier
Volume
137
Pages
208 - 214
Language
English
Type
ArticleItem Usage Stats
221
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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 materialsDFT
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/11693/37414Published Version (Please cite this version)
https://doi.org/10.1016/j.commatsci.2017.05.041Collections
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