The predictability of the ground state of 3dn transition metal ion as luminescent centers in the tetrahedral sites in inorganic compounds

作者：Qu, Bingyan; Liu, Meizhen; Zhou, Rulong; Jiang, Yang; Wang, Lei^*

来源：Journal of Luminescence, 2022, 247: 118919.

DOI：10.1016/j.jlumin.2022.118919

• Luminescence
• Afterglow
• Luminescent efficiency
• Inorganic compounds

The predictable luminescent material design is always the holy grail for the scientists, especially for transition metal (TM) ions doped phosphors due to their high sensitivity to the crystal environments. In this perspective, driven by the photo spectroscopies data of TM ions from Sc to Zn (from atomic number 21 to 30) in diverse compounds from literature published in the past 70 years, we tentatively give a strategy from the electronic structure view with a specific focus on the tetrahedral symmetry field for TM ions in inorganic phosphors. We find the ground state position of a TM ion is predictable in the bandgap with an accuracy about +/- 0.23 eV. The strategy is a delightfully simple yet extremely powerful tool for tailoring the luminescent properties of TM doped phosphors combining the Tanabe-Sugano diagrams while without complicated theoretical calculations. The physics behind the relationships was deliberated with molecular orbital theory. The predictability of the ground state of 3d(n) transition metal ion will largely decode the underlying principles for the design of multi-functional TM doped materials in the future.