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Department of Physics


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 MoS2 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 MoS2 monolayer. Furthermore, we estimate the hole mobility to be relatively high (~10 cm V s ), which can be useful for ultra-fast devices at the nanoscale.

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© 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// 4.0/). Publisher’s version of record:

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Creative Commons Attribution 4.0 International License
This work is licensed under a Creative Commons Attribution 4.0 International License.


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