Strain and electric field tunable electronic and optical properties in antimonene/C₃N van der Waals heterostructure

Two-dimensional (2D) crystalline carbonitride C₃N, as a very attractive material, has received extensive attention. By using the first-principles calculations, we systematically studied the electronic properties of antimonene/C₃N van der Waals (vdW) heterojunction. The results show that the heterostructure has an inherent type-II band alignment with an indirect band gap. Moreover, the band gap of the C₃N/antimonene heterojunction can be adjusted linearly within a certain range by applying vertical strain and electric field. The calculated absorption curve shows that the antimonene/C₃N heterostructure can exhibit good visible-light absorption performance, and the optical properties of the C₃N/antimonene heterojunction can be changed by applying biaxial and vertical strain, which can be expected to have potential applications in photovoltaic devices.