The maximum predicted content of cation vacancies in inorganic and organic–inorganic perovskites: the role of the tolerance factor
| Autor: | Z. W. Zeng, Chao Zhang, Denghui Ji, Yang Bai, Shuling Wang, X. Z. Ge, Q. Q. Zhang |
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| Rok vydání: | 2017 |
| Předmět: |
Ionic radius
Materials science Analytical chemistry General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Organic inorganic Content (measure theory) Weighted average method Physical and Theoretical Chemistry 0210 nano-technology Perovskite (structure) |
| Zdroj: | Physical Chemistry Chemical Physics. 19:17121-17127 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c7cp01792h |
| Popis: | The maximum content of cation vacancies in perovskites determines the maximum adjustment to the physical properties. By using the classical criterion of the tolerance factor, we put forward a new method to obtain the maximum content of cation vacancies in perovskites. The effective ionic radius was calculated using the weighted average method, and the limit of tolerance factors was used to determine the maximum value of the cation vacancies. The calculated results of the La1-xMnO3 and La0.75Sr0.25Mn1-yO3 materials coincide with experimental results. For application, [(A1)1-x(A2)x]1-z1(B1B2)X3 or [(A1)1-x(A2)x](B1B2)1-z2X3 (X = O, F, Cl, Br, I) inorganic and hybrid organic-inorganic perovskite materials with vacancies at the A or B sites were predicted successfully, which provides a new method to improve the physical properties of perovskite materials. |
| Databáze: | OpenAIRE |
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