Physical Sciences and Mathematics Commons^™

First-Principles Study Of A Mos2-Pbs Van Derwaals Heterostructure Inspired By Naturally Occurring Merelaniite, Gemechis Degaga, Sumandeep Kaur, Ravindra Pandey, John Jaszczak

Michigan Tech Publications

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 …