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The physical and chemical properties of V-M&amp;Prime; and Nb-M&amp;Prime; (M&amp;Prime; is 3d or 4d transition metal) co-doped BaTiO₃ were studied by first-principles calculation based on density functional theory. Our calculation results show that V-M&amp;Prime; co-doping is more favorable than Nb-M&amp;Prime; co-doping in terms of narrowing the bandgap and increasing the visible-light absorption. In pure BaTiO₃, the bandgap depends on the energy levels of the Ti 3d and O 2p states. The appropriate co-doping can effectively manipulate the bandgap by introducing new energy levels interacting with those of the pure BaTiO₃. The optimal co-doping effect comes from the V-Cr co-doping system, which not only has smaller impurity formation energy, but also significantly reduces the bandgap. Detailed analysis of the density of states, band structure, and charge-density distribution in the doping systems demonstrates the synergistic effect induced by the V and Cr co-doping. The results can provide not only useful insights into the understanding of the bandgap engineering by element doping, but also beneficial guidance to the experimental study of BaTiO₃ for visible-light photoelectrical applications.

Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study