期刊
VACUUM
卷 164, 期 -, 页码 186-193出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.vacuum.2019.03.018
关键词
Goldschmidt tolerance factor; Octahedral factor; Double vacancy; The effective radii of ions; The first principle
资金
- Key Project of the Education Department of Guizhou Province, China [KY2015379]
- Joint Funds of Department of Science and Technology of Guizhou Province
- LiuPanshui Administration of Science and Technology and LiuPanshui Normal University, China [No.LH[2014]7449]
- Research Foundation for Advanced Talents of LiuPanshui Normal University, China [LPSSYKYJJ201404]
- National Science Foundation of China [11504078]
- Hebei Province High Education School Science and Technology Research Project, China [BJ201613]
- Science and Technology Fund of Hebei Agricultural University, China [LG201812]
The Goldschmidt tolerance factor and the octahedral factor are widely used to predict stable crystal structures of perovskite materials. A t value between 0.8 and 1.0, and a u value larger than 0.41 usually result in stable perovskite structures. In this study, we set the effective radii of ions of the vacancy at both Pb sites and I sites as zero, decreased the weighted average effective ion radius, and accurately controlled the Goldschmidt tolerance factor and octahedral factor by the content of Pb-sites or I-sites vacancy. Considered by ionization, the results suggest the potential existence of the undiscovered perovskites as APb(l-x)I(3) with the single cation vacancies, CsPbI3-y with y = 0-1.00 with the single anions vacancies, and double vacancies at both the Pb-sites and I-sites perovskites APb(1-z)X(3-2z) (A = Na, K, Rb, and Cs). Finally, a simulation study was performed based on first principle, and the results indicated the structural stability and the effect of the vacancy on the physical properties.
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