Strain-free MoS₂/ZrGe₂N₄ van der Waals Heterostructure: Tunable Electronic Properties with Type-II Band Alignment.

ABSTRACT: Vertically stacked van der Waals heterostructures (vdW-HS) amplify the scope of 2D materials for emerging technological applications, such as nanodevices and solar cells. Here, we present a first-principles study on the formation energy and electronic properties of the heterobilayer (HBL) MoS₂/ZrGe₂N₄, which forms a strain-free vdW-HS thanks to the identical lattice parameters of its constituents. This system has an indirect band gap with type-II band alignment, with the highest occupied and lowest unoccupied states localized on MoS₂ and ZrGe₂N₄, respectively. Biaxial strain, which generally reduces the band gap regardless of compression or expansion, is applied to tune the electronic properties of the HBL. A small amount of

SUBMITTER: Driouech M 

PROVIDER: S-EPMC11256293 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature