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Nanomaterials 2018, 8(7), 455; https://doi.org/10.3390/nano8070455

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

1
State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China
2
College of Materials and Chemical Engineering, Hainan University, Haikou 570228, China
3
Ames Laboratory, U. S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA
4
School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China
*
Author to whom correspondence should be addressed.
Received: 17 May 2018 / Revised: 18 June 2018 / Accepted: 19 June 2018 / Published: 21 June 2018
(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)
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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 BaTiO3 were 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. View Full-Text
Keywords: BaTiO3; co-doping; first-principles; photoelectrical BaTiO3; co-doping; first-principles; photoelectrical
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Yang, F.; Yang, L.; Ai, C.; Xie, P.; Lin, S.; Wang, C.-Z.; Lu, X. Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study. Nanomaterials 2018, 8, 455.

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