The van der Waals (vdWs) heterostructure retains some excellent properties of monolayer transition metal dichalcogenides (TMDs), and has a significant improvement in performance, which is anticipated to play an important role in optoelectronic devices. S vacancy and interlayer interaction act together to influence the properties of the system. In this work, based on first-principles calculations, the effect of S vacancy on the electronic and optical properties of the MoS2/WSe2 heterostructure were investigated. The calculation demonstrated that a single S vacancy introduces defect states betwe...
