Optoelectronic properties of a van der Waals heterostructure Black-Phosphorene/MoS[formula omitted] considering P-Atoms vacancy defects.

We studied how the presence point defects could modify Black-Phosphorene/MoS 2 van der Waals heterostructures' optoelectronic properties. Specifically, we looked into the effects of various vacancy defects created by removing phosphorus atoms from Black-Phosphorene/MoS 2 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 μ B. 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 MoS 2 plays a significant role in modulating the electronic and optical properties of the defective Black-Phosphorene/MoS 2 van der Waals heterostructures. [Display omitted] • Vacancy defects modify the band gap energy depending on the number of them. • Low spin magnetic moment are induced only with odd number of phosphorous vacancy. • The computed spin magnetic moment depend to the parity of removed atoms number. • Black-Phosphorene/MoS 2 heterostructure has infrared, visible and ultraviolet optical response. [ABSTRACT FROM AUTHOR]