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The effect of strain on the electronic properties of MoS2 monolayers

  • Park, Soon-Dong ;
  • Kim, Sung Youb
  • Received : 2015.04.03
  • Accepted : 2015.11.04
  • Published : 2016.01.25

Abstract

We utilize first-principles calculations within density-functional theory to investigate the possibility of strain engineering in the tuning of the band structure of two-dimensional $MoS_2$. We find that the band structure of $MoS_2$ monolayers transits from direct to indirect when mechanical strain is applied. In addition, we discuss the change in the band gap energy and the critical stains for the direct-to-indirect transition under various strains such as uniaxial, biaxial, and pure shear. Biaxial strain causes a larger change, and the pure shear stain causes a small change in the electronic band structure of the $MoS_2$ monolayer. We observe that the change in the interaction between molecular orbitals due to the mechanical strain alters the band gap type and energy.

Keywords

molybdenum disulfide;density functional theory;mechanical strain;band gap engineering

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Cited by

  1. Strain-Induced Optimization of Nanoelectromechanical Energy Harvesting and Nanopiezotronic Response in a MoS2 Monolayer Nanosheet vol.121, pp.17, 2017, https://doi.org/10.1021/acs.jpcc.7b01970
  2. Nanoscale-Barrier Formation Induced by Low-Dose Electron-Beam Exposure in Ultrathin MoS2 Transistors vol.10, pp.10, 2016, https://doi.org/10.1021/acsnano.6b05952
  3. The effects of strain on DC transverse and spin-valley Hall conductivity of ferromagnetic MoS 2 and silicene vol.426, 2017, https://doi.org/10.1016/j.jmmm.2016.10.158

Acknowledgement

Supported by : National Research Foundation (NRF)