ERRATUM: 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 Sb 3+ and Bi 3+ in cubic chloro- and bromoelpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s 2 → s 1 p 1 electron transition from crystal structure data. The Stokes shift pertaining to the Sb 3+ emiss...
Guardado en:
| Autor principal: | |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Elsevier
2021
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/d45b8f28e24e42c4ab510a5c4590c238 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | The Duffy's model is reformulated for Sb 3+ and Bi 3+ in cubic chloro- and bromoelpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s 2 → s 1 p 1 electron transition from crystal structure data. The Stokes shift pertaining to the Sb 3+ emission in Cs 2 B I M III Cl 6 double perovskites is rationalized based on Waber-Cromer orbital radii, in the approximation of the symmetrically breathing quasi-molecular (SbCl 6) 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 Sb 3+ |
|---|