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

Date
2018-06-21
Authors
Yang, Fan
Yang, Liang
Ai, Changzhi
Xie, Pengcheng
Lin, Shiwei
Wang, Cai-Zhuang
Lu, Xihong
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Ames Laboratory
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Physics and Astronomy
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Abstract

The physical and chemical properties of V-M″ and Nb-M″ (M″ is 3d or 4d transition metal) co-doped BaTiO3were studied by first-principles calculation based on density functional theory. Our calculation results show that V-M″ co-doping is more favorable than Nb-M″ 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.

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BaTiO3, co-doping, first-principles, photoelectrical
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