First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide
By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS<sub>2</sub> (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that whe...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
MDPI AG
2021
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/c8ad7a3157504cfcba5d60b01a96392f |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS<sub>2</sub> (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS<sub>2</sub>, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS<sub>2</sub> with strain. This provides a theoretical basis for realizing the strain regulation of MoS<sub>2</sub>. |
|---|