Black Phosphorene/MoS₂ van der Waals heterostructure: Electronic and optical properties

In this study, we use density functional theory to calculate the optical and electronic properties of a black-phosphorene/MoS₂ stack. We have considered different exchange–correlation functionals to account for the effects of van der Waals interaction and examined the impact of stacking order/layers alignment on the opto-electronic properties. Our findings reveal that the heterostructure exhibits a reduction in band gap and a modification of optical properties compared to single monolayers. The optical response was evaluated using an independent particle approximation to get the dielectric function's imaginary part, which showed a strong absorption peak in the visible and ultraviolet regions. This feature could be helpful for optoelectronic applications. Nonetheless, the stacking order has a negligible effect on the electronic and optical properties of the BP/MoS₂ bilayer.