(INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
The Duffy's model is reformulated for Sb3+ and Bi3+ in cubic chloro- and bromo-elpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s2 → s1p1 electron transition from crystal structure data. The Stokes shift pertaining to the Sb3+ emission in...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-08-01
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| Series: | Optical Materials: X |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590147821000127 |
| Summary: | The Duffy's model is reformulated for Sb3+ and Bi3+ in cubic chloro- and bromo-elpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s2 → s1p1 electron transition from crystal structure data. The Stokes shift pertaining to the Sb3+ emission in Cs2BIMIIICl6 double perovskites is rationalized based on Waber-Cromer orbital radii, in the approximation of the symmetrically breathing quasi-molecular (SbCl6)3- octahedron. This constitutes a preliminary structure-property descriptor to be implemented in machine learning algorithms for further computer-assisted design of double halide perovskites doped with Sb3+. |
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| ISSN: | 2590-1478 |