Van der Waals heterostructure of Janus transition metal dichalcogenides monolayers (WSSe-WX2 (X=S, Se))

Two models of WSSe-WX₂ (X=S, Se) van der Waals heterostructure are presented. The most favorable and dynamically stable stacking pattern in both models show indirect band gap nature. All heterostructure have type-II band alignment except WSSe-WS₂ in model-I which shows type-I band alignment. Least effective mass leads to high carrier mobility in model-I of WSSe-WS₂ heterostructure, hence found to be a good candidate for high electron mobility transistor. Both WSSe-WS₂ and WSSe-WSe₂ vdW heterostructures in model-I and -II possess high performance absorption in the visible and near-infrared regions, revealing its usefulness in efficient photovoltaic applications. Favourable band edge positions make these heterostructure suitable for water splitting.