Photocatalyst AgInS2 for active overall water-splitting: A first-principles study

- Both chalcopyrite and orthorhombic AgInS2 straddle the water redox potentials.
- Ga-doping of AgInS2 shifts the conduction band minimum upwards.
- Cu-doping of AgInS2 shifts the valence band maximum upwards.
- (Ag,Cu)(In,Ga)S2 can adjust the band edge positions and the band gap energy.
- There is a type-II band offset between (Ag,Cu)(In,Ga)S2 and AgInS2.