Black Phosphorene/MoS2 van der Waals heterostructure: Electronic and optical properties
Cargando...
Compartir
Fecha
2024
Título de la revista
ISSN de la revista
Título del volumen
Editor
Elsevier B.V.
Resumen
Descripción
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.
Palabras clave
2D-materials, DFT, MoS2, Phosphorene, Stacking, vdW, Density functional theory, Electronic properties, Energy gap, Layered semiconductors, Monolayers, Optical properties, Sulfur compounds, Van der Waals forces, 2d-material, Density-functional-theory, DFT, Electronic and optical properties, Optical and electronic properties, Phosphorene, Stacking order, Stackings, Van der Waal, Vdw, Molybdenum compounds