Abstract: The geometric structure, electronic structure and optical properties of Fe/Ni mono-doped (co-doped) sphalerite CdS were studied based on the first-principles calculation method. The results show that the band gap is narrowed by Fe/Ni mono-doped (co-doped), more impurty leves appear in the band gap due to (Fe,Ni) co-doped, these impurities are mainly provided by the Fe 3d, Ni 3d and S 3p state electronic mutual hybridization effect. The light absorption intensity of (Fe,Ni) co-doped CdS is much higher than that of mono-doped CdS. The synergistic effect of (Fe,Ni) co-doped can greatly improve the ability of the CdS to visible light and light catalytic activity.

Key words: first-principle, cadmium sulfide, co-doped, electronic structure, optical property