Tunable electronic structures in C₃N/WSe₂ van der Waals heterostructure by biaxial strain and external electric field

Van der Waals heterostructures have a wide range of applications in the semiconductor industry. Based on the superior properties of C3N and WSe2 monolayers, the stability and electronic properties of C3N/WSe2 vdW heterostructure under strain and external electric field are studied using density functional theory. The results show that the C3N/WSe2 vdW heterostructure has a type-I band alignment and possesses a direct band gap of 0.397 eV. Furthermore, the electric field and biaxial strain not only modulate the C3N/WSe2 band gap, but also induce band alignment (type I to type II) and a direct gap to an indirect gap transition, even undergoing semiconductor-to-metal transition. These results suggest that tunable electronic properties of C3N/WSe2 heterostructure has the potential to be applied in semiconductor devices, especially optoelectronic devices.