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Title: Indirect-direct band gap transition through electric tuning in bilayer MoS{sub 2}

We investigate the electronic properties of bilayer MoS{sub 2} exposed to an external electric field by using first-principles calculations. It is found that a larger interlayer distance, referring to that by standard density functional theory (DFT) with respect to that by DFT with empirical dispersion corrections, makes indirect-direct band gap transition possible by electric control. We show that external electric field effectively manipulates the valence band contrast between the K- and Γ-valleys by forming built-in electric dipole fields, which realizes an indirect-direct transition before a semiconductor-metal transition happens. Our results provide a novel efficient access to tune the electronic properties of two-dimensional layered materials.
Authors:
; ; ;  [1] ; ;  [2] ;  [3]
  1. Key laboratory for Magnetism and Magnetic Materials of the Ministry of Education, School of Physical Science and Technology, Lanzhou University, Lanzhou 730 000 (China)
  2. Graphene Research Institute, Sejong University, Seoul 143 747 (Korea, Republic of)
  3. Department of Physics, Xiangtan University, Hunan 411 105 (China)
Publication Date:
OSTI Identifier:
22252941
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONTROL; DENSITY FUNCTIONAL METHOD; ELECTRIC DIPOLES; ELECTRIC FIELDS; LAYERS; MOLYBDENUM SULFIDES; SEMICONDUCTOR MATERIALS