First-principles investigation of metal-doped cubic BaTiO{sub 3}
- 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 (United States)
Highlights: • Electronic properties of metal-doped cubic BaTiO{sub 3} are studied by DFT calculations. • Most transition-metal doping can effectively reduce the band gap of BaTiO{sub 3}. • The effective mass can be reduced by doping BaTiO{sub 3} with metals. • Substituting Ti with Fe or Mo could improve the photoelectric properties of BaTiO{sub 3}. - Abstract: The electronic properties of metal-doped cubic BaTiO{sub 3} have been investigated using first-principles calculations. Through systematic analysis on effects of various metals doping through substituting Ti with the main group, 3d and 4d transitions metal atoms, we show that most transition metal doping can effectively reduce the band gap of BaTiO{sub 3}. The partial density of states analysis indicates that different doping elements have different effects on the band-gap engineering. The effective mass of BaTiO{sub 3} before and after doping was further analyzed. And we found that the hole effective mass apparently decrease after Fe, Cu, Zn, Mo, and Ag doping, which could lead to increase of hole mobility and charge transfer enhancement. The calculation results showed that substituting Ti with Fe or Mo would be more effective for improving the photoelectric property of BaTiO{sub 3}. Our theoretical calculations provide useful insights and beneficial guidance into experimental study of BaTiO{sub 3} in the photoelectric applications.
- OSTI ID:
- 22730494
- Journal Information:
- Materials Research Bulletin, Vol. 96; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
- Country of Publication:
- United States
- Language:
- English
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