![]() ![]() The stronger the (anti) bonding interaction between the lanthanide and the ligands is in the excited state, the larger will be the excited state distortion. Since the 4f orbitals are very nearly nonbonding, the decisive quantity is the covalency of the 5d acceptor orbitals that become populated in the electronically excited state that leads to emission. It is demonstrated that across the study set consisting of representative examples of nitride, oxo-nitride, and oxide Eu2+-doped phosphors, the energy distribution and the band shape of the emission spectrum are related to the nature of the 4f-5d transitions that are probed in the absorption process. The protocol is based on time-dependent density functional theory and operates in conjunction with an excited-state dynamics approach. ![]() In this work, we present a computational protocol that is able to predict the experimental absorption and emission spectral shapes of Eu2+-doped phosphors. Our results can serve as a new reference for discovering new phosphors and controlling their luminescent color for practical applications. Finally, we propose a perspective about extending the color from the limit of current cuboid-based oxide phosphors. The new perspective is then used to elucidate the color-control mechanism of the oxide cuboid-based phosphors. In this review, we demonstrate for the first time the features of nitride cuboid-based phosphors from a new perspective. ![]() ![]() A new series of cuboid-based oxide phosphors called alkali lithosilicates is attracting considerable research attention because of these phosphors’ narrow-band emission and color-tunable properties. However, existing nitride phosphors have limited color diversity because of the lack of other anions. Cuboid-based red-nitride phosphors are highly promising because they are characterized by narrow-band emission property, low energy waste, and excellent thermal stability. Research on light-emitting diodes has considerably progressed over the years, so they are expected to possess excellent color rendition and high luminescent intensity. ![]()
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