Investigation of the Preferential Doping Site and Regulating on the Visible Light Response and Redox Performance for Fe- and/or La-Doped InNbO4

The preferential doping site, visible light response, and redox potential of Fe- and/or La-doped InNbO4 (INO) were investigated using first-principles density functional theory. Eight designed doping models, including Fe and/or La doping at In or/ and Nb sites of INO are constructed, respectively. It was found that Fe-doping and Fe,La-codoping to substitute In into an INO cell are energetically favorable, confirming that the steric hindrance plays a vital role for the selective doping site than the charge of the dopants. Fe doping always formed two impurity bands between the conduction and valence bands, originated from Fe 3d state, inferring the well visible light response. Furthermore, the presence of La has a specific regulation effects for Fe doping although the energy levels of the single La-doped models were completely similar to those of the undoped INO. The electron exchange between La and Fe dopants results in the significant interaction for codoping INO. Importantly, by doping La into INO cell, the redox potentials of Fe-doped INO could be well-regulated. The band potential moved to the more positive energy level of the models Fe-doped at Nb sites, while it shifted to the more negative level if Fe was doped at In site of La-INO. The present investigation may provide the guidance for the designative dopants to construct the photocatalyst with stable, visible response, and good redox performance.