The functionalization of solid‐state materials through magnetic doping improves the electronic and chemical properties, such as diluted magnetic materials. The application of functional materials in new devices depends on bandgap modulation and on correlations with the dopant configuration in the lattice. The Density Functional Theory/B3LYP investigation was performed on ZnO material with Ni doping at 6% and 12% concentrations to evaluate the possibility of magnetic engineering by modulating the ground magnetic state via the Ni–Ni distance, controlled by the super‐exchange effect. Ni‐doping is thermodynamically stable upon formation and favors Ni aggregation with low Ni–Ni distances from the entropic factor. Magnetic doping in the material provides important chemical properties, such as a reduction in the band gap and, consequently, the activation of optical properties. Also, quantum models indicate that the modulation between the magnetic state and the band gap is indicative of optical–magnetic coupling, which short Ni–Ni distances favor antiferromagnetic ordering, while long distances favor the ferromagnetic ordering. This changes the material's catalytic behavior, improving reactive oxygen species formation and H evolution.
Rosa et al. (Wed,) studied this question.