研究目的
Investigating the electronic and optical properties of Janus MoSSe/GaN van der Waals heterobilayers through first-principles calculations.
研究成果
The 2D Janus MoSSe/GaN heterobilayers possess excellent characteristics such as direct band structures, broad optical absorption spectrum, and excellent optical properties for related optoelectronic devices. The type-? and type-II band alignment can be realized through the S- and Se-interface in the heterobilayers. The band gap and band edge positions are also tuned by the interlayer coupling and external electric field.
研究不足
The study is theoretical and based on first-principles calculations, which may not fully capture all experimental conditions and material behaviors.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) were carried out using the Vienna Ab Initio Simulation Package (VASP). The DFT-D2 method of Grimme was considered to correct the vdW interaction. The Heyd-Scuseria-Ernzerhof (HSE06) methods were used to correct the gap values and band edges.
2：Sample Selection and Data Sources:
The study focused on constructing 2D Janus MoSSe/GaN heterobilayers theoretically.
3：List of Experimental Equipment and Materials:
The cutoff energy was set to 500 eV and the k-mesh with 13×13×1 was used to sample the Brillouin zone.
4：Experimental Procedures and Operational Workflow:
The positions of atoms were allowed to relax until the force on each atom was smaller than 0.01 eV/? and the convergence criterion for energy was 10-5 eV. A vacuum region of 20 ? along z direction was chosen to simulate the 2D Janus MoSSe/GaN heterobilayers.
5：01 eV/? and the convergence criterion for energy was 10-5 eV. A vacuum region of 20 ? along z direction was chosen to simulate the 2D Janus MoSSe/GaN heterobilayers.
Data Analysis Methods:
5. Data Analysis Methods: The optical absorption coefficient was calculated through the equation involving the real and imaginary parts of the dielectric function.
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