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Investigation on AgGaSe2 for water splitting from first-principles calculations

The electronic structure of AgGaSe2 has been investigated as a photocatalyst candidate by first-principles calculation. Our results demonstrate that the band edge positions of bulk AgGaSe2 straddle the water redox potentials. From the band offset calculation, we find that Al-doping of AgGaSe2 shifts the conduction band minimum upwards, whereas Cu-doping of AgGaSe2 shifts the valence band maximum upwards. By (Ag, Cu)(Ga, Al)Se2 alloying one can thereby tailor both the band edge positions and the band gap energy, and this effect provides an approach to optimize the band properties for overall water splitting. Moreover, AgGaSe2 forms a suitable junction with CuGaSe2 with a type-II band offset, which facilitates electron-hole separation. The AgGaSe2 and CuGaSe2 junction can be designed as a tandem photoelectrochemical device to improve the photocatalytic properties of the system.