Air stability of monolayer WSiN in dark and bright conditions.

Two-dimensional materials with chemical formula MAZ are a promising class of materials for optoelectronic applications. To exploit their potential, their stability with respect to air pollution has to be analyzed under different conditions. In a first-principle study based on density functional theory, we investigate the adsorption of three common environmental gas molecules (O, HO, and CO) on monolayer WSiN, an established representative of the MAZ family.

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

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) MoS/ZrGeN, 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 MoS and ZrGeN, respectively.