Engineering of Janus transition metal dichalcogenide bilayers as absorber materials for solar cells

Janus transition metal dichalcogenide bilayers are investigated as potential solar cell materials by first-principles calculations to identify candidates with direct band gap and type-II band alignment. The effects of the interface stacking and interface composition are explored. 11 out of the 20 examined bilayers show promising features and therefore are characterized in terms of the charge transfer, absorption spectrum, and power conversion efficiency.