ZnO and ZnS are both good photocatalysts, but their band gaps are too wide for efficient use under sunlight. In this work, solid solutions formed by the addition of a small amount of AlN or GaN to ZnO and AlP or GaP to ZnS are studied with first-principles calculations. Energies of mixing are low in all cases and addition of a small amount of solute can significantly reduce the band gap. Results for the different solid solutions are compared.
- Band gap modification
- Solid solutions