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Article Dans Une Revue Journal of Materials Chemistry C Année : 2023

Engineering aluminosilicate's photochromism by quantum chemistry

Ingénierie du photochromisme des aluminosilicates par chimie quantique

Pauline Colinet
  • Fonction : Auteur
Tangui Le Bahers

Résumé

Sodalite-based photochromic minerals represent a potentially new family of inorganic photochromes. It was previously proven that the change in the color of these minerals is based on a photo-induced electron transfer from a sulfur-based impurity to a chlorine vacancy, leading to the formation of a trapped electron. In parallel, several groups have shown that it is possible to artificially synthesize these minerals and to tune the chemical composition from the native one (Na8[AlSiO4]6Cl2). In this study, we use an assessed quantum chemical method (based on periodic DFT calculations and TD-DFT calculations on an embedded cluster) to predict the influence of the chemical modification of sodalite on the photochromic properties of the material considering the general composition C8[ABO4]6X2 (A = Si, Ge; B = Al, Ga; C = Na, K; X = Cl, Br, I). The aim of this work is to pave the way for the design of artificial sodalites for specific applications.
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Dates et versions

hal-04279589 , version 1 (10-11-2023)

Identifiants

Citer

Pauline Colinet, Tangui Le Bahers. Engineering aluminosilicate's photochromism by quantum chemistry. Journal of Materials Chemistry C, 2023, 11 (2), pp.730-741. ⟨10.1039/D2TC04312B⟩. ⟨hal-04279589⟩
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