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

Philippe Boutinaud (1)

1 ICCF - Institut de Chimie de Clermont-Ferrand

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+.

Mots clés: Antimony; Double halide perovskite; Nephelauxetic function; Stokes shift

Domaines: Chimie

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⟩