Cationic substitution engineering induced Multi-Color light emitting of bismuth in Tantalate used for WLED

Revealing and predicting the photoluminescence behavior of trivalent bismuth activated phosphors is very important for exploiting high-quality photoluminescent materials and modulating their luminescence properties, since it commonly performs multi-type electronic transitions. In this work, the chosen matrix of Gd3TaO7, which contains only one highly symmetrical cationic crystallographic site, is favorable for analyzing luminescence behavior of Bi3+ ions, and Bi3+-activated Gd3TaO7 can emit bright green light under the near-ultraviolet (NUV) light or low voltage electron beam excitation. The cationic substitution engineering of rare earths Ln (Ln = Lu, Y and La) replacing Gd3+ ions was carried out for further regulation of spectra, and multi-color light emitting was successfully realized. However, their unusual photoluminescence properties bring a novel comprehension for the photoluminescence behavior of Bi3+ ions in this system. For well rationalizing this phenomenon, the first-principles calculation was carried out for revealing their electronic structure, combined with their geometry optimization. The results indicate multi factors have contribution in modulating the luminescence behavior of Bi3+ ions, especially the interaction between 3P1 state, metal-to-metal charge transfer state and Bi-Bi dimers. The result is favorable for us to exactly adjust the luminescence properties of Bi3+ ions.