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Title: Theoretical study on strain induced variations in electronic properties of 2H-MoS{sub 2} bilayer sheets

The strain dependence of the electronic properties of bilayer sheets of 2H-MoS{sub 2} is studied using ab initio simulations based on density functional theory. An indirect band gap for bilayer MoS{sub 2} is observed for all variations of strain along the basal plane. Several transitions for the indirect band gap are observed for various strains for the bilayer structure. The variation of the band gap and the carrier effective masses for the holes and the electrons for the bilayer MoS{sub 2} structure under conditions of uniaxial strain, biaxial strain, as well as uniaxial stress is investigated.
Authors:
;  [1] ;  [2] ; ;  [3]
  1. Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269 (United States)
  2. Computational and Information Sciences Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)
  3. Sensors and Electron Devices Directorate, U.S. Army Research Laboratory, Adelphi, Maryland 20783 (United States)
Publication Date:
OSTI Identifier:
22283258
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 5; 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; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; HOLES; LAYERS; MOLYBDENUM SULFIDES; SHEETS; STRAINS; STRESSES; VARIATIONS