First-principles investigation of metal-doped cubic BaTiO3. (December 2017)

• Record Type: Journal Article
• Authors: Yang, Fan; Lin, Shiwei; Yang, Liang; Liao, Jianjun; Chen, Yongjun; Wang, Cai-Zhuang
• Is Part Of: Materials research bulletin. Volume 96:Part 4(2017)
• Page Start: 372
• Page End: 378
• Publication Date: 2017-12
• Subjects: First-principles calculation -- Metal-doped BaTiO3 -- Formation energy -- Electronic properties -- Effective mass; Materials -- Periodicals; Crystal growth -- Periodicals; Matériaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Crystal growth; Materials; Periodicals; 620.11
• DOI: 10.1016/j.materresbull.2017.03.023
• Languages: English
• ISSNs: 0025-5408

Abstract

Graphical abstract: Highlights: Electronic properties of metal-doped cubic BaTiO3 are studied by DFT calculations. Most transition-metal doping can effectively reduce the band gap of BaTiO3 . The effective mass can be reduced by doping BaTiO3 with metals. Substituting Ti with Fe or Mo could improve the photoelectric properties of BaTiO3 . Abstract: The electronic properties of metal-doped cubic BaTiO3 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 BaTiO3 . The partial density of states analysis indicates that different doping elements have different effects on the band-gap engineering. The effective mass of BaTiO3 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 BaTiO3 . Our theoretical calculations provide useful insights and beneficial guidance into experimental study of BaTiO3 in the photoelectric applications.