Optoelectronic properties of a van der Waals heterostructure Black-Phosphorene/MoS2 considering P-Atoms vacancy defects
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Elsevier B.V.
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We studied how the presence point defects could modify Black-Phosphorene/MoS2 van der Waals heterostructures’ optoelectronic properties. Specifically, we looked into the effects of various vacancy defects created by removing phosphorus atoms from Black-Phosphorene/MoS2 van der Waals heterostructures. We identified seven types of vacancies based on their formation energy and then analyzed their electronic and optical properties using density functional theory (DFT). Our findings revealed that double vacancies are the most likely structural defect and that mono vacancies and tetra vacancies result in a local spin magnetic moment of approximately 1.0 μB. These results emphasize the importance of considering spin polarization in these systems. We also observed that the band gap in the heterostructure is reduced compared to pristine phosphorene, indicating that the interaction with MoS2 plays a significant role in modulating the electronic and optical properties of the defective Black-Phosphorene/MoS2 van der Waals heterostructures. © 2024 Elsevier B.V.
Palabras clave
2D-materials, MoS2, Phosphorene vacancies, vdW heterostructures, Defect density, Density (optical), Germanium compounds, Layered semiconductors, Optical depth, Point defects, Spin dynamics, Spin polarization, 2d-material, Electronic and optical properties, Formation energies, MoS 2, Optoelectronics property, Phosphorene vacancy, Phosphorus atom, Vacancy Defects, Van der Waal, Vdw heterostructure, Van der Waals forces