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http://dx.doi.org/10.12989/csm.2016.5.4.305

The effect of strain on the electronic properties of MoS2 monolayers  

Park, Soon-Dong (School of Materials Science and Engineering, Ulsan National Institute of Science and Technology)
Kim, Sung Youb (Department of Mechanical Engineering, Ulsan National Institute of Science and Technology)
Publication Information
Coupled systems mechanics / v.5, no.4, 2016 , pp. 305-314 More about this Journal
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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