期刊
NANOMATERIALS
卷 8, 期 7, 页码 -出版社
MDPI
DOI: 10.3390/nano8070455
关键词
BaTiO3; co-doping; first-principles; photoelectrical
类别
资金
- Key Research and Development Program of Hainan Province [ZDYF2017166]
- National Natural Science Foundation of China [51462008, 61764003]
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
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.
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