First-principles study of a MoS2-PbS van der Waals heterostructure inspired by naturally occurring merelaniite

[Marco E. Ciriotti]

Referenza:
▪ Degaga, G.D., Kaur, S., Pandey, R., Jaszczak, J.A. (2021): First-Principles Study of a MoS2-PbS van derWaals Heterostructure Inspired by Naturally Occurring Merelaniite. Materials, 14. 1649.

Abstract:
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 (~106 cm2V􀀀1s􀀀1), which can be useful for ultra-fast devices at the nanoscale.