The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles

Abstract Based on the first principles calculation, the effects of vacancies on the structural, electronic and optical properties of ZnO/MoS 2 heterostructure are investigated in this work. The results show that vacancies could exist stably in the heterojunctions and cause a significant decrease in bandgap. ZnO/MoS 2 with an O vacancy maintains semiconductor property with a bandgap of 0.119 eV, while heterostructure with a Zn vacancy exhibits metallic characteristic. Furthermore, the absorption capability of defective heterojunctions has been extended to infrared light region with obvious redshift. To sum up, vacancy engineering effectively changes the electronic and optical properties of ZnO/MoS 2 heterostructure, which provides a feasible approach for adjusting the optoelectronic properties of two‐dimensional heterostructures and broadening their application in functional nanoelectronic and optoelectronic devices.