Black Phosphorene/MoS2 van der Waals heterostructure: Electronic and optical properties
Abstract
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. © 2023 Elsevier B.V.
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