A DFT Study on Vacancy Induced VSe2 Monolayer for Optoelectronic and Spintronic Devices

Layered transition metal dichalcogenides (TMDs) have been able to achieve enormous curiosity in nanoelectronic and nanophotonic applications because of their distinctive physic al properties. In this work, the vacancy induced electronic, magnetic and optical properties of VSe2 monolayers have been investigated. Geometrical structures, spin polarized band structures, contribution from different orbitals, magnetization, Bader charge analysis, dynamic stability and optical properties of defective VSe2 have been evaluated using density–functional theory (DFT) calculations. This investigation revealed that semiconducting to metallic phase transition was occurred due to vacancy. Total magnetization increased notably with introducing vacancy in VSe2. Defective VSe2 retained their dynamic stability. Moreover, high optical absorption of vacancy induced VSe2 can be used in numerous optoelectronic applications. The significant findings of this work brighten the tunable magnetic, electronic and optical properties of defective VSe2 that will be favorable for constructing optoelectronic and spintronic devices.