The construction of van der Waals (vdW) heterostructures by stacking different two-dimensional layered materials have been recognised as an effective strategy to obtain the desired properties.The 3N-doped graphdiyne (N-GY) has been successfully synthesized in the laboratory.It could be assembled into a supercapacitor and can be used for tensile energy storage.However,the flat band and wide forbidden bands could hinder its application of N-GY layer in optoelectronic and nanoelectronic devices.In order to extend the application of N-GY layer in electronic devices,MoS2 was selected to con-struct an N-GY/MoS2 heterostructure due to its good electronic and optical properties.The N-GY/MoS2 heterostructure has an optical absorption range from the visible to ultraviolet with a absorption coefficient of 105 cm 1.The N-GY/MoS2 het-erostructure exhibits a type-Ⅱ band alignment allows the electron-hole to be located on N-GY and MoS2 respectively,which can further reduce the electron-hole complexation to increase exciton lifetime.The power conversion efficiency of N-GY/MoS2 heterostructure is up to 17.77％,indicating it is a promising candidate material for solar cells.In addition,the external electric field and biaxial strain could effectively tune the electronic structure.Our results provide a theoretical support for the design and application of N-GY/MoS2 vdW heterostructures in semiconductor sensors and photovoltaic devices.