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Nanomaterials 2018, 8(7), 455;

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

State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China
College of Materials and Chemical Engineering, Hainan University, Haikou 570228, China
Ames Laboratory, U. S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA
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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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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