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


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.


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


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Supported by : National Research Foundation (NRF)