Bi3+-Related Multimode Emission in Garnet: A First-Principles Study

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In this work, systematic first-principles calculations were performed to investigate the multiband emissions of Bi-doped Y3Ga(Al)5O12 phosphors. The predicted emissions of Bi3+ show that the violet narrow-band emission can be attributed to the 3P1–1S0 transition of Bi3+ at Y sites, and both the metal-to-metal charge transfer (MMCT) of Bi3+ at Ga (Al) sites and the luminescence of Bi3+ dimers can generate visible emissions. Detailed formation energy calculations subsequently rule out the possibility that the visible emission originates from the MMCT of Bi3+ at Ga (Al), as the concentration of BiY is much greater than that of BGa (or BiAl). To better understand the relationship between the nephelauxetic effect and the coordination environment, the vacuum-referred binding energy (VRBE) model was utilized to determine the energy levels of bismuth ions relative to the vacuum level in different systems and at different sites. The results provide insight into the relationship between the coordination environment and the emission properties of Bi3+ and are helpful for analyzing and optimizing the luminescent properties of bismuth-doped garnet-like materials.

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