研究目的
Theoretical exploration of the equilibrium structures of free-standing Janus MoSSe quantum dots (QDs) to understand the spontaneous curling behavior induced by intrinsic strain due to atomic asymmetry.
研究成果
The study confirms that intrinsic strain in Janus TMD QDs, induced by atomic asymmetry, is the predominant driving force behind their spontaneous curling. The curling behavior is size-dependent, with bowl-like curling in smaller QDs and tube-like curling in larger ones. The positive correlation between curling and misfit was established, with curvatures increasing from MoSSe to MoSeTe to MoSTe.
研究不足
The study is theoretical, relying on simulations and models, which may not fully capture all real-world conditions and complexities. The discrepancy in curvature values between MD and FE results indicates potential areas for optimization in modeling approaches.
1：Experimental Design and Method Selection:
Molecular dynamics (MD) simulations and finite element (FE) analysis were employed to explore the equilibrium structures of Janus MoSSe QDs. DFT calculations were used for initial structural optimization.
2：Sample Selection and Data Sources:
Janus MoSSe QDs of various sizes (up to 25 nm) and shapes (hexagonal and triangular) with different edge types (zigzag and armchair) were constructed based on DFT-optimized unit cells.
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package (VASP) for DFT calculations, LAMMPS for MD simulations, and FE analysis tools for continuum elastic theory modeling.
4：Experimental Procedures and Operational Workflow:
Starting from flat configurations, atoms in Janus MoSSe QDs were allowed to relax using a conjugate gradient algorithm. FE models with equivalent misfit strains were used to validate the curling behavior.
5：Data Analysis Methods:
The equilibrium structures were analyzed for curling types and curvatures. The impact of misfit on curvature was also examined.
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