研究目的
To explore the optical properties of Graphene/MoS2 heterostructure (GM) based on density functional calculations.
研究成果
The formation of the heterojunctions significantly improves the optical properties of the GM system compared with the single layers, delivering a more effective way to use two-dimensional materials in optical applications.
研究不足
The study is based on theoretical calculations and may not fully account for all experimental conditions and variables.
1：Experimental Design and Method Selection:
The study is based on density functional theory (DFT) calculations performed by the VASP (Vienna ab-initio Simulation Package) software package. The exchange-correlation potential is selected based on the Generalized Gradient Approximation (GGA) in terms of the Perdew–Burke–Ernzerhof (PBE) functional. Van der Waals interactions are included in the calculations.
2：Sample Selection and Data Sources:
The lattice constant of the MoS2 monolayer is 3.16?, and the lattice constant of pure graphene is 2.47?. The supercell of MoS2 used was 4*4*1, and the supercell of graphene was 5*5*1. The lattice mismatch ratio of the system was about 2.29%.
3：16?, and the lattice constant of pure graphene is 47?. The supercell of MoS2 used was 4*4*1, and the supercell of graphene was 5*5*The lattice mismatch ratio of the system was about 29%.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: VASP software package for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Monolayer graphene and monolayer MoS2 are stacked to form the heterostructure of GM. A 20? vacuum is added to reduce the interaction between the periodic structures in the vertical direction. The cutting power of the plane wave is set to 500 eV. The convergence precision of each interatomic force is 0.02 eV/?, and the self-consistent convergence energy is not higher than 10?4 eV. The Brillouin zone was summed according to the 9×9×1 Monkhorst–Pack characteristic K point.
5：02 eV/?, and the self-consistent convergence energy is not higher than 10?4 eV. The Brillouin zone was summed according to the 9×9×1 Monkhorst–Pack characteristic K point.
Data Analysis Methods:
5. Data Analysis Methods: The optical properties are modeled by the dielectric constant of the system, using the superposition of Lorentz oscillators to model the complex dielectric function. Other optical constants such as absorption coefficient, refractive index, reflectance, and energy loss spectrum are derived from the dielectric function.
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