Stacking impact on the optical and electronic properties of two-dimensional MoSe2/PtS2 heterostructures formed by PtS2 and MoSe2 monolayers

Herein, we systematically examine the electronic, optical and structural properties of two-dimensional MoSe2/PtS2 van der Waals (vdW) heterostructures using the density functional theory method. It is explored that the PtS2 and MoSe2 monolayers interact with each other through strong vdW interactions. Our outcomes indicate the considered four configurations that emblematized by AA, AB, AB', and AA' are semiconductors. Compared to the other patterns, the cohesive energy of AB is the largest ( - 912 meV), which indicates that this pattern is probably to occur. Also, the most briskly stable pattern AB displays a moderate bandgap of 0.686 eV. Encouragingly, the optical properties show that the MoSe2/PtS2 heterostructures strongly absorbs light with energies from infrared to ultraviolet regions. Thus, these heterostructures may be a potential candidate for optoelectronic devices applications in these regions. With the exceptional optoelectronic properties, MoSe2/PtS2 heterostructures are anticipated to be with a prodigious potential in optoelectronics and nanoelectronic applications.