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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...
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