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

(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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Bibliographic Details
Main Author: Philippe Boutinaud
Format: Article
Language:English
Published: Elsevier 2021-08-01
Series:Optical Materials: X
Subjects:
Antimony
Double halide perovskite
Nephelauxetic function
Stokes shift
Online Access:http://www.sciencedirect.com/science/article/pii/S2590147821000127
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spelling doaj-d8ba8a6dad244d4b96c707604a88c67e2021-08-18T04:23:05ZengElsevierOptical Materials: X2590-14782021-08-0111100082(INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learningPhilippe Boutinaud0Université Clermont Auvergne, Clermont Auvergne INP, CNRS, ICCF, F-63000, Clermont–Ferrand, FranceThe 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+.http://www.sciencedirect.com/science/article/pii/S2590147821000127AntimonyDouble halide perovskiteNephelauxetic functionStokes shift
collection DOAJ
language English
format Article
sources DOAJ
author Philippe Boutinaud
spellingShingle 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
Antimony
Double halide perovskite
Nephelauxetic function
Stokes shift
author_facet Philippe Boutinaud
author_sort Philippe Boutinaud
title (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
title_short (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
title_full (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
title_fullStr (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
title_full_unstemmed (INVITED) Revisiting Duffy's model for Sb3+ and Bi3+ in double halide perovskites: Emergence of a descriptor for machine learning
title_sort (invited) revisiting duffy's model for sb3+ and bi3+ in double halide perovskites: emergence of a descriptor for machine learning
publisher Elsevier
series Optical Materials: X
issn 2590-1478
publishDate 2021-08-01
description 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+.
topic Antimony
Double halide perovskite
Nephelauxetic function
Stokes shift
url http://www.sciencedirect.com/science/article/pii/S2590147821000127
work_keys_str_mv AT philippeboutinaud invitedrevisitingduffysmodelforsb3andbi3indoublehalideperovskitesemergenceofadescriptorformachinelearning
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