%0 Journal Article
%T Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study
%A Cai-Zhuang Wang
%A Changzhi Ai
%A Fan Yang
%A Liang Yang
%A Pengcheng Xie
%A Shiwei Lin
%A Xihong Lu
%J Archive of "Nanomaterials".
%D 2018
%R 10.3390/nano8070455
%X The physical and chemical properties of V-M¡å and Nb-M¡å (M¡å 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¡å co-doping is more favorable than Nb-M¡å 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
%K BaTiO3
%K co-doping
%K first-principles
%K photoelectrical
%U https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6071297/