N- and Mo-doping Bi2WO6 in photocatalytic water splitting

To understand the photocatalytic activity of Bi2WO6 for water splitting, the electronic structures of N- and Mo-monodoped and N/Mo-codoped Bi2WO6 are investigated based on first-principles calculations. Our results indicate that the band gap of N/Mo-codoped Bi2WO6 reduces by 0.19 eV and the smaller driving force is required for the water-splitting oxidation process. The calculated binding energy of the defect pairs shows that N/Mo-codoping in Bi2WO6 is more feasible than mono-doping, indicating N/Mo-codoped Bi2WO6 is a potential candidate for the photocatalytic water splitting.