| Summary: | Vertically stacked, layered van der Waals (vdW) heterostructures offer the possibility to design materials, within a range of chemistries and structures, to possess tailored properties. Inspired by the naturally occurring mineral merelaniite, this paper studies a vdW heterostructure composed of a MoS<sub>2</sub> monolayer and a PbS bilayer, using density functional theory. A commensurate 2D heterostructure film and the corresponding 3D periodic bulk structure are compared. The results find such a heterostructure to be stable and possess p-type semiconducting characteristics. Due to the heterostructure’s weak interlayer bonding, its carrier mobility is essentially governed by the constituent layers; the hole mobility is governed by the PbS bilayer, whereas the electron mobility is governed by the MoS<sub>2</sub> monolayer. Furthermore, we estimate the hole mobility to be relatively high (~10<sup>6</sup> cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup>), which can be useful for ultra-fast devices at the nanoscale.
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