2D Janus ZrSSe/SnSSe Heterostructure: A Promising Candidate for Photocatalytic Water Splitting.

The distinctive physical characteristics and wide range of potential applications in optoelectronic and photovoltaic devices have ignited significant interest in two-dimensional materials. Intensive research attention has been focused on Janus transition metal dichalcogenides due to their unique properties resulting from symmetry disruption and their potential in photocatalysis applications. Motivated by the current fascination with Janus TMD heterostructures, we conducted first-principles calculations to examine the stability, electronic, and optical properties of monolayers consisting of ZrSSe, SnSSe, and the ZrSSe/SnSSe heterostructure.

Tuning the Electronic and Optical Properties of the ZrS/PtS van der Waals Heterostructure by an External Electric Field and Vertical Strain.

Two-dimensional (2D) material-based heterostructures gain increasing interest due to their extraordinary properties and excellent potential for the optoelectronic devices. This study deals with modulation of electronic and optical properties of the ZrS/PtS van der Waals heterostructure under vertical strain and an external electric field based on first principles calculation. Different stacking of ZrS and PtS layers are considered for the heterostructure formation and the most stable structure with lowest binding energy is selected for further calculations.