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Coupled Systems Mechanics Volume 5, Number 4, December 2016 , pages 305-314 DOI: https://doi.org/10.12989/csm.2017.5.4.305 |
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The effect of strain on the electronic properties of MoS2 monolayers |
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Soon-Dong Park and Sung Youb Kim
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| 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 MoS2. We find that the band structure of MoS2 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 MoS2 monolayer. We observe that the change in the interaction between molecular orbitals due to the mechanical strain alters the band gap type and energy. | ||
| Key Words | ||
| molybdenum disulfide; density functional theory; mechanical strain; band gap engineering | ||
| Address | ||
| Soon-Dong Park: School of Materials Science and Engineering, Ulsan National Institute of Science and Technology, 50 UNIST-gil, Ulju-gun, Ulsan 689-798, Republic of Korea Sung Youb Kim: Department of Mechanical Engineering, Ulsan National Institute of Science and Technology, 50 UNIST-gil, Ulju-gun, Ulsan 689-798, Republic of Korea | ||
