Uniaxial pressure modulation of two-dimensional materials: Insights into the structure and electronic properties of MoTe2 and Sb2Te3
DOI:
https://doi.org/10.33910/2687-153X-2024-5-1-30-38Keywords:
2D semiconductors, van der Waals interaction, DFT, uniaxial pressure, MoTe2, Sb2Te3, structural transitionsAbstract
This research focuses on DFT modeling of the effects of uniaxial pressure on the electronic and structural properties of two-dimensional materials, such as MoTe2 and Sb2Te3. Special attention is given to the reconfiguration of the van der Waals (vdW) gap. Intuitively, the application of uniaxial pressure is expected to reduce the distance between layers, leading to a transition from 2D to 3D. Investigations under uniaxial pressure on Sb2Te3 revealed metallization at 3 GPa. Further pressure increase induces a phase transition at 7 GPa, resulting in the disappearance of the vdW gap in the new phase. However, a transition to a bulk phase does not always occur. In the case of MoTe2, pressure leads to an isostructural transition to a metallic state at 10 GPa. A further increase in pressure to 37 GPa causes a phase transition to a twodimensional structure with a change in the orientation of the vdW gap. It is crucial to note that this MoTe2 case is analogous to the situation observed in GaSe after relaxation, which is also the subject of the study.
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