研究目的
Investigating the magnetic properties of Al-doped WS2 monolayer under strain to explore its potential applications in spintronics.
研究成果
The Al-doped WS2 monolayer exhibits tunable magnetic properties under strain, with a maximum magnetic moment at –3% compressive strain. Under tensile strain, the system transitions from a semiconductor to a metal-like material without magnetism. These findings suggest potential applications in spintronics.
研究不足
The study is theoretical and lacks experimental validation. The larger strain conditions discussed may be challenging to achieve in experiments.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the Vienna ab initio simulation package (VASP
2：4) with GGA-PBE functional and PAW method. Sample Selection and Data Sources:
A 4x4x1 supercell of WS2 monolayer with one Al atom substituting a W atom was used.
3：List of Experimental Equipment and Materials:
Computational simulations were conducted without physical materials.
4：Experimental Procedures and Operational Workflow:
Geometry optimization was performed with an energy cutoff of 450 eV and 6x6x1 k-points. The convergence of force optimization was set less than
5：02 eV/?. Data Analysis Methods:
The total density of states (TDOS) and projected density of states (PDOS) were analyzed to understand the electronic and magnetic properties.
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