Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations Article history: Density-functional theory has been applied to investigate the electronic and optical properties of Received 25 September 2015 graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with Received in revised form 31 January 2016 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS Accepted 5 February 2016 have been derived by the examination of the electronic band structures and density of states. The opti- Available online 6 February 2016 cal properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found Keywords: that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the Two-dimensional ZnS dielectric function has been performed so that the peaks and the transition bands have been specified. Graphene-like The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at Optical properties 11.22 and 19.93 eV within the PBE-GGA, respectively. Density functional theory © 2016 Elsevier B.V. All rights reserved. 1. Introduction Furthermore, in the recent decade, 3D-Zn-VI-based semi- conductors have attracted http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2016.02.042
Publisher site
See Article on Publisher Site

Abstract

Article history: Density-functional theory has been applied to investigate the electronic and optical properties of Received 25 September 2015 graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with Received in revised form 31 January 2016 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS Accepted 5 February 2016 have been derived by the examination of the electronic band structures and density of states. The opti- Available online 6 February 2016 cal properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found Keywords: that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the Two-dimensional ZnS dielectric function has been performed so that the peaks and the transition bands have been specified. Graphene-like The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at Optical properties 11.22 and 19.93 eV within the PBE-GGA, respectively. Density functional theory © 2016 Elsevier B.V. All rights reserved. 1. Introduction Furthermore, in the recent decade, 3D-Zn-VI-based semi- conductors have attracted

Journal

Applied Surface ScienceElsevier

Published: Apr 30, 2016

References

  • Phys. Rev. Lett.
    Freeman, C.L.; Claeyssens, F.; Allan, N.L.; Harding, J.H.
  • Phys. Rev. Lett.
    Perdew, J.P.; Burke, K.; Ernzerhof, M.
  • Phys. Rev. Lett.
    Perdew, J.P.; Burke, K.; Ernzerhof, M.
  • Phys. Rev. B
    Ebina, A.; Fukunaga, E.; Takahashi, T.

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