研究目的
Investigating the flexoelectric effect in monolayer transition metal dichalcogenides (TMDs) due to structural wrinkling and corrugation, and its potential application in energy conversion devices.
研究成果
The study reveals significant flexoelectricity in TMD monolayers due to structural wrinkling and corrugation, which is much stronger than in other 2D materials like graphene and hBN. A theoretical model was developed to describe the total out-of-plane polarizations and flexoelectric effect, showing good consistency with DFT calculations. The findings suggest a potential for developing nanoscale energy conversion and sensing devices by utilizing the wrinkling of 2D TMD materials.
研究不足
The strain gradient at each Mo atom of the wrinkled MoSe2 along its finite thickness is approximately defined, which may not accurately represent the actual strain gradients. The model's applicability to other materials or under different conditions was not extensively tested.
1：Experimental Design and Method Selection:
First-principles calculations were employed to study the flexoelectric effect in wrinkled TMD monolayers. A theoretical model was developed based on these calculations and structural symmetry.
2：Sample Selection and Data Sources:
A flat 2H MoSe2 monolayer with 62 Mo and 124 Se atoms in a rectangle unit cell was considered. Wrinkled geometries were created by applying uniaxial compression.
3：List of Experimental Equipment and Materials:
Density function theory (DFT) techniques were used for calculations.
4：Experimental Procedures and Operational Workflow:
The wrinkled geometry was created by gradually reducing the length of the unit cell to apply uniaxial compression on the MoSe2 monolayer and simultaneously rearranging the positions of each atom. The state-of-the-art DFT technique was employed to obtain a stable wrinkled structure and calculate the total or global z-direction dipole moment.
5：Data Analysis Methods:
The vertical polarization Pz of the MoSe2 wrinkle was estimated by Pz = Dz t/A, where A is the area of the initial flat MoSe2 monolayer.
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