Enhanced light absorption and electronic properties of Janus MoSSe/antimonene van der Waals heterobilayer via strain

Abstract

Janus MoSSe with built-in electric field, offers a distinct advantage in separating photo-generated electrons and holes. An integration of monolayer MoSSe and antimonene forms van der Waals (vdW) heterostructure (MoSSe/Sb bilayer heterostructure), leading to the emergence of novel physical phenomena. Here, we have conducted a comprehensive investigation into electronic and optical properties of MoSSe/Sb BH, as well as the impact of biaxial strains, using first-principles calculations. Our results show that the vdW interaction is a key role in the stability of MoSSe/Sb pattern, and the contact characteristics are different for the two sides of MoSSe, SMoSe-Sb and SeMoS-Sb pattern. Notably, MoSSe/Sb structure demonstrate typical type-II band alignment, promoting the separating efficiency of carriers. Furthermore, applying an external strain is effective method to modify its built-in electric-field, resulting the enhancement of absorption coefficient. These results are expected to be applied in novel optoelectronic devices utilizing the MoSSe/Sb structure.