Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

InSe-based van der Walls heterostructures (vdWHs) have attracted research interests recently because of their particular properties. In this work, the electronic structure and the optical properties of Mn-doped InSe/WSe2 vdWHs are investigated by using first-principles calculations. Mn doping in InSe/WSe2 vdWHs induces an increase in the system’s band gap. The optical properties of the vdWHs are also studied, and the absorption intensity of Mn-doped InSe/WSe2 is found to be enhanced in the near-infrared and ultraviolet regions. In addition, built-in electric fields are generated in InSe/WSe2 and Mn-doped InSe/WSe2, which can inhibit recombination of photogenerated electron-hole pairs. This work predicates the feasibility of enhancing the optical properties in InSe/WSe2 vdWHs by introducing dopants, which extends the applications of InSe materials in the field of optoelectronics.