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Title: Tunable MoS{sub 2} bandgap in MoS{sub 2}-graphene heterostructures

Using density functional theory calculations with van der Waals corrections, we investigated how the interlayer orientation affects the structure and electronic properties of MoS{sub 2}-graphene bilayer heterostructures. Changing the orientation of graphene with respect to MoS{sub 2} strongly influences the type and the value of the electronic bandgap in MoS{sub 2}, while not significantly altering the binding energy between the layers or the interlayer spacing. We show that the physical origin of this tunable bandgap arises from variations in the S–S interplanar distance (MoS{sub 2} thickness) with the interlayer orientation, variations which are caused by electron transfer away from the Mo–S bonds.
Authors:
 [1] ;  [2] ; ;  [1] ;  [3]
  1. Department of Mechanical Engineering and Materials Science Program, Colorado School of Mines, Golden, Colorado 80401 (United States)
  2. (United States)
  3. Department of Materials Science and Engineering, University of California Los Angeles, Los Angeles, California 90095 (United States)
Publication Date:
OSTI Identifier:
22311127
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 3; Other Information: (c) 2014 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; BINDING ENERGY; CORRECTIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; ELECTRON TRANSFER; GRAPHENE; LAYERS; MOLYBDENUM SULFIDES; ORIENTATION; THICKNESS; VAN DER WAALS FORCES