19.3: Electronic structure calculation and QSPR analysis of Eu ²⁺-doped oxide phosphors: Relationship between emission wavelength and crystal structure

In this study, we have computationally revealed the relationship between crystal structure and emission wavelength for Eu²⁺-doped oxide phosphors. The quantum chemistry calculations and quantitative analysis of structure-property relationship suggested that both O and alkaline-earth (A) atoms around the Eu atom in phosphors are of importance for emission wavelength. This extension of the consideration range for interaction of A atoms gave the simple guideline for the emission wavelength control of Eu²⁺-doped phosphors: 1) The host materials which have many A atoms and shorter/longer A-A/A-O distances are suitable to get longer Eu²⁺ emission wavelength, 2) The host materials which have less A atoms and longer/shorter A-A/A-O distances are suitable to get shorter Eu²⁺ emission wavelength.