Uniaxial Strain-Induced Electronic Properties Alteration of MoS$_2$ Monolayer
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arXiv
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| Format: | Preprint |
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2022
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| author | Setiawan, A. Handayani, I. P. Suprayoga, E. |
| author_facet | Setiawan, A. Handayani, I. P. Suprayoga, E. |
| contents | Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of uniaxial strain on the electronic properties of MoS$_2$ monolayer using first-principles calculations. Results show that a crossover of the K-K direct to -K indirect bandgap transitions occur at a strain of 1.743%. Moreover, a strong correlation is observed between the modified bandgap and the density of states (DOS) of the Mo-4d and S-3p orbitals at the valence band maximum and conduction band minimum. The uniaxial strain-tuned interatomic distance along the a-crystallographic axis does not only alter the bandgap at different rates but also affects the DOS of the Mo-4d orbital and possible electronic transitions. This study clarifies the mechanism of the electronic structural modification of two-dimensional MoS2 monolayer, which may affect intervalley transitions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2201_00500 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Uniaxial Strain-Induced Electronic Properties Alteration of MoS$_2$ Monolayer Setiawan, A. Handayani, I. P. Suprayoga, E. Materials Science Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of uniaxial strain on the electronic properties of MoS$_2$ monolayer using first-principles calculations. Results show that a crossover of the K-K direct to -K indirect bandgap transitions occur at a strain of 1.743%. Moreover, a strong correlation is observed between the modified bandgap and the density of states (DOS) of the Mo-4d and S-3p orbitals at the valence band maximum and conduction band minimum. The uniaxial strain-tuned interatomic distance along the a-crystallographic axis does not only alter the bandgap at different rates but also affects the DOS of the Mo-4d orbital and possible electronic transitions. This study clarifies the mechanism of the electronic structural modification of two-dimensional MoS2 monolayer, which may affect intervalley transitions. |
| title | Uniaxial Strain-Induced Electronic Properties Alteration of MoS$_2$ Monolayer |
| topic | Materials Science |
| url | https://arxiv.org/abs/2201.00500 |