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  • Lamichhane, S., et al. (author)
  • First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system
  • 2016
  • In: 24Th Condensed Matter Days National Conference (Cmdays2016). - : IOP Publishing.
  • Conference paper (peer-reviewed)abstract
    • We have performed density functional theory based first-principles calculations to study the stability, geometrical structures and electronic properties of pure 3x3 supercell of MoS2, 4x4 supercell of graphene, graphene-MoS2 bilayer hetero-system, F-2, Cl-2, Br-2 and I-2 molecules on hetero-system within the DFT-D-2 level of approximations. The preferable site and adsorption energy of halogen molecules are studied. The most stable geometries are considered to study their electronic band structure, Density of states and magnetic properties with reference to individual 2D components, graphene and MoS2.
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  • Result 1-1 of 1
Type of publication
conference paper (1)
Type of content
peer-reviewed (1)
Author/Editor
Sanyal, Biplab (1)
Adhikari, N. P. (1)
Lamichhane, S. (1)
Lage, P. (1)
Khatri, G. B. (1)
Pantha, N. (1)
University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2016 (1)

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