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Title: Effect of mechanical strain on electronic properties of bulk MoS{sub 2}

Abstract

Ab-initio density functional theory based calculations of electronic properties of bulk and monolayer Molybdenum di-Sulfide (MoS{sub 2}) have been performed using all electron Full Potential Linearised Augmentad Plane Wave (FPLAPW) method using Elk code. We have used Generalised Gradient Approximation (GGA) for exchange and correlation functionals and performed calculaitons of Lattice parameters, Density Of States (DOS) and Band Structure (BS). Band structure calculations revealed that bulk MoS{sub 2} has indirect band gap of 0.97 eV and mono-layer MoS{sub 2} has direct band gap which has increased to 1.71 eV. These are in better agreement with experimental values as compared with the other calculations using pseudo-potential code. The effect of mechanical strain on the electronic properties of bulk MoS{sub 2} has also been studied. For the different values of compressive strain (varying from 2% to 8% in steps of 2%) along the c-axis, the corresponding DOS and BS are obtained. We observed that the band gap decreases by about 15% for every 2% increase in strain along the c-axis.

Authors:
; ;  [1]
  1. Department of Physics and Astronomical Science, Central University of Himachal Pradesh (India)
Publication Date:
OSTI Identifier:
22391723
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; EV RANGE; LATTICE PARAMETERS; LAYERS; MOLYBDENUM SULFIDES; POTENTIALS; STRAINS; WAVE PROPAGATION

Citation Formats

Kumar, Sandeep, E-mail: sandeepkaulash@gmail.com, Kumar, Jagdish, E-mail: jagdish.physicist@gmail.com, and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com. Effect of mechanical strain on electronic properties of bulk MoS{sub 2}. United States: N. p., 2015. Web. doi:10.1063/1.4915402.
Kumar, Sandeep, E-mail: sandeepkaulash@gmail.com, Kumar, Jagdish, E-mail: jagdish.physicist@gmail.com, & Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com. Effect of mechanical strain on electronic properties of bulk MoS{sub 2}. United States. doi:10.1063/1.4915402.
Kumar, Sandeep, E-mail: sandeepkaulash@gmail.com, Kumar, Jagdish, E-mail: jagdish.physicist@gmail.com, and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com. Fri . "Effect of mechanical strain on electronic properties of bulk MoS{sub 2}". United States. doi:10.1063/1.4915402.
@article{osti_22391723,
title = {Effect of mechanical strain on electronic properties of bulk MoS{sub 2}},
author = {Kumar, Sandeep, E-mail: sandeepkaulash@gmail.com and Kumar, Jagdish, E-mail: jagdish.physicist@gmail.com and Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com},
abstractNote = {Ab-initio density functional theory based calculations of electronic properties of bulk and monolayer Molybdenum di-Sulfide (MoS{sub 2}) have been performed using all electron Full Potential Linearised Augmentad Plane Wave (FPLAPW) method using Elk code. We have used Generalised Gradient Approximation (GGA) for exchange and correlation functionals and performed calculaitons of Lattice parameters, Density Of States (DOS) and Band Structure (BS). Band structure calculations revealed that bulk MoS{sub 2} has indirect band gap of 0.97 eV and mono-layer MoS{sub 2} has direct band gap which has increased to 1.71 eV. These are in better agreement with experimental values as compared with the other calculations using pseudo-potential code. The effect of mechanical strain on the electronic properties of bulk MoS{sub 2} has also been studied. For the different values of compressive strain (varying from 2% to 8% in steps of 2%) along the c-axis, the corresponding DOS and BS are obtained. We observed that the band gap decreases by about 15% for every 2% increase in strain along the c-axis.},
doi = {10.1063/1.4915402},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1661,
place = {United States},
year = {2015},
month = {5}
}