Quantitative insights into the chemical trend of four-coordinated Mn2+ emission in inorganic compounds

Abstract

Pursuing of the capabilities of predicting the luminescent properties of 3d ions doped phosphors before performing experimental exploitation is always a focus of experimental investigation, which is still suspended so far. As a tentative step in this work, we developed a simple relationship to predict the emission peak of Mn2+ only based on its three local-environmental-related parameters: the average bond length between Mn2+ and its ligand anions, ligand orbitals energy and the distortion of its crystal field by focusing on tetrahedral sites. With the relationship, it offers a possible and easier approach to access the emission peaks of Mn2+ in a tetrahedral site, as we find the emission energy increases dominantly with the increase of the bond lengths between Mn2+ and its ligand anions and decreases with the rise of the ligand orbitals energy, while the factor of crystal field distortion could make the emission of Mn2+ red-shifted normally in a margin of several dozens of meV with a rare exception for an extremely large crystal field distortion with larger red-shift about 100–200 meV. We believe this high prediction accuracy of Mn2+ emission peak energy could facilitate more experimental efforts in synthesizing new Mn2+ activated phosphor with target emission position in future.