In:
Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC)
Abstract:
2D transition metal dichalcogenides (TMDs) demonstrate significant promise in logic circuits and optoelectronic devices because of their unique structures and excellent semiconductor properties. However, they inevitably undergo out-of-plane deformation during practical applications due to their ultra-thin structures. Recent experiments have shown that out-of-plane deformation significantly affects the electronic structures of 2D TMDs. However, the underlying physical mechanism is largely unknown. Therefore, it is critical to have a deeper understanding of out-of-plane deformation in 2D TMDs to optimize their application in different fields. Currently, one of the most pressing matters that requires clarification is the chirality dependence of out-of-plane deformation in tuning the electromechanical properties of 2D TMDs. In this work, using single-layer MoS2 as a probe, we systematically investigate the effects of out-of-plane deformation along different chirality directions on the bond length, bending stiffness, electric polarization, and band structure of 2D TMDs by employing first-principles calculations based on density functional theory. Our results indicate that the bond length, bending energy, polarization strength, and band gap size of single-layer MoS2 are isotropic under out-of-plane deformation, while the band gap type is closely related to the direction of deformation. Our study will provide an essential theoretical basis for further revealing the structure-performance relationship of 2D TMDs.
Type of Medium:
Online Resource
ISSN:
1463-9076
,
1463-9084
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1476283-3
detail.hit.zdb_id:
1476244-4
detail.hit.zdb_id:
1460656-2
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