(INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning - Archive ouverte HAL
Article Dans Une Revue Optical Materials: X Année : 2021

(INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning

Résumé

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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hal-03542712 , version 1 (02-08-2023)

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Philippe Boutinaud. (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning. Optical Materials: X, 2021, 11, pp.100082. ⟨10.1016/j.omx.2021.100082⟩. ⟨hal-03542712⟩
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