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Title: First-principles study of graphene adsorbed on WS{sub 2} monolayer

We perform first-principles calculations to study the energetics and electronic properties of graphene adsorbed on WS{sub 2} surface (G/WS{sub 2}). We find that the graphene can be bound to WS{sub 2} monolayer with an interlayer spacing of about 3.9 ´Å with a binding energy of −21–32 meV per carbon atom dependent on graphene adsorption arrangement, suggesting a weak interaction between graphene and WS{sub 2}. The nearly linear band dispersion character of graphene can be preserved in G/WS{sub 2} system, with a sizable band gap, depending on graphene stacking patterns on WS{sub 2} and the distance between graphene and WS{sub 2} monolayer. More interestingly, when the interlayer spacing is larger than 3.0 ´Å, the energy-gap opening is mainly determined by the distortion of the isolated graphene peeled from WS{sub 2} surface, independent on the WS{sub 2} substrate. Further tight-binding model analysis demonstrates that the origin of semiconducting properties can be well understood by the variation of on-site energy of graphene induced by WS{sub 2} substrate.
Authors:
;  [1]
  1. School of Physics and Technology, University of Jinan, Jinan, Shandong 250022 (China)
Publication Date:
OSTI Identifier:
22257785
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BINDING ENERGY; ENERGY GAP; GRAPHENE; SUBSTRATES; TUNGSTEN SULFIDES; WEAK INTERACTIONS