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Using Semi-Empirical Models For Predicting The Luminescence –Structure Relationships in Near-UV Excited Phosphors Activated with Divalent Europium or Mercury-like Cations

Abstract : The most used strategy for the design of new luminescent materials today is based on trial-error methods. However, these methods may often result in consummation of money and time. In this sense, a theoretical model acting as a predictive tool can serve as an alternative strategy. Such models are also studied and used by scientists around the world but they are mostly difficult to use. In this work, two friendly and easy to use semi-empirical theoretical models were proposed as a criterion for designing phosphors integrated in the development of important technologies especially in LED-based lightings and solar cells. These models are: 1) the environmental factor model (EF) based on the dielectric theory of chemical bonding proposed by Philips and 2) the metal to metal charge transfer (MMCT) model by Boutinaud that were both used for the purpose of finding relationships between the structural properties of a material and its luminescence. The EF model was applied on the family of AIBIIPO4 (AI= monovalent cation, BII= divalent cation) compounds doped with Eu2+. It was able to estimate the excitation edge energy and to identify the doping sites within uncertainty of ± 1000 cm-1. It can therefore, be used for the design of new phosphors belonging to this family. In a second part, both models were used to identify the nature of luminescence in Bi3+-doped oxides. For this purpose, a method combining the mentioned models along with the values of the Stokes shift was found reliable. In addition, the method was found useful to explain the change in luminescent properties of YVO4:Bi3+ under high pressure. In the third part, the two models were used to explore the luminescence of Sb3+-doped oxides by analogy with Bi3+. However, the results were not good enough to identify the nature of luminescence in these materials. The reason could be related to the off-centered position of the dopant (Sb3+).
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Mariam Amer. Using Semi-Empirical Models For Predicting The Luminescence –Structure Relationships in Near-UV Excited Phosphors Activated with Divalent Europium or Mercury-like Cations. Material chemistry. Université Clermont Auvergne, 2017. English. ⟨NNT : 2017CLFAC069⟩. ⟨tel-01791280⟩

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