Abstract
Semiconductor-based photocatalysts nowadays are of central interest for the splitting of water into hydrogen and oxygen. However, the efficiency of the known materials is small for direct utilization of the solar energy. Using first-principles calculations, we show that ZnIr2O4 can overcome this shortage. Modified Becke-Johnson calculations give an indirect band of 2.25 eV, which can be reduced to the visible energy range by S doping. For 25% S doping we find a direct band gap of 1.25 eV and a Rashba spin splitting of 220 meV Å. The valence band edge potential is 2.89 V against the standard hydrogen electrode, which is sufficient for photocatalytic water oxidation and pollutant degradation. The optical absorption of S-doped ZnIr2O4 is strongly enhanced, making the material an efficient photocatalyst for visible light.