Regulatory tolerance and octahedral factors by using vacancy in APbI3 perovskites
| Autor: | Shunzhen Feng, Denghui Ji, Xiuling Li, Shuling Wang, Congmin Zhang, Mula Na, Hong Zhang, Li Wang |
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| Rok vydání: | 2019 |
| Předmět: |
010302 applied physics
Materials science Ionic radius 02 engineering and technology Crystal structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Surfaces Coatings and Films Ion Crystallography Octahedron Goldschmidt tolerance factor Vacancy defect Ionization 0103 physical sciences 0210 nano-technology Instrumentation Perovskite (structure) |
| Zdroj: | Vacuum. 164:186-193 |
| ISSN: | 0042-207X |
| Popis: | 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 APb1-xI3 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 APb1-zX3-2z (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. |
| Databáze: | OpenAIRE |
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