研究目的
Investigating the coexistence and coupling of Rashba spin splitting with electronic ferroelectricity in bilayer transition metal dichalcogenides MX2 (M = Mo,W; X = S,Se,Te) with certain stacking configurations.
研究成果
The study predicts that bilayer 2H-MX2 are novel 2D FRSCs in which electronic ferroelectricity and Rashba splitting coexist and couple to each other. These findings can open avenues for interplay between ferroelectricity and the Rashba effect in the 2D limit and may lead to designing a new generation of spintronic devices with electrically controllable spin.
研究不足
The study is theoretical and based on computational models. Experimental validation is needed to confirm the predictions.
1：Experimental Design and Method Selection:
The study employs first-principles calculations and k · p model analyses to investigate the electronic and spin properties of bilayer transition metal dichalcogenides.
2：Sample Selection and Data Sources:
The samples are bilayer MX2 (M = Mo,W; X = S,Se,Te) with specific stacking configurations.
3：List of Experimental Equipment and Materials:
Density functional theory (DFT) calculations are performed using the Vienna ab initio simulation package (VASP).
4：Experimental Procedures and Operational Workflow:
Structures are optimized until the residual force on each atom is smaller than
5：001 eV ??SOC is included in the self-consistent electronic calculation. Data Analysis Methods:
The ferroelectric polarization is computed by the Berry phase method. The climbing image nudged elastic method (CI-NEB) is used to determine the energy barrier of the ferroelectric phase transition.
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