19.3: Electronic Structure Calculation and QSPR Analysis of Eu2+‐doped Oxide Phosphors: Relationship between Emission Wavelength and Crystal Structure

Abstract

AbstractIn 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.