Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New EuII -Based Phosphor

Abstract

A theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi₃ O₉ :Eu²⁺ ) is presented. The predicted emission wavelength, 488 nm with a 64 nm bandwidth, was confirmed by subsequent experimental work. The method consists in a multi-electron Hamiltonian parametrized from ab initio calculations. The luminescence properties of other similar compounds (i.e., BaHfSi₃ O₉ :Eu²⁺ and BaZrSi₃ O₉ :Eu²⁺ ), for which there is already experimental information, were also correctly reproduced.

Keywords: ab initio calculations; density functional calculations; lanthanides; luminescence.