White light emission and energy transfer in RE³⁺ doped CeF₃ nanoparticles guided by first principles

A series of fluorescent materials, called CeF₃: Tb³⁺, Eu³⁺ nanoparticles, are synthesized by a hydrothermal method. These nanoparticles are used in w-LEDs, which can be excited by different UV ranges. The VASP is used as the first principles simulation that analyzes the influence of structure on luminescence. Results show that the CeF₃: Tb³⁺, Eu³⁺ nanoparticles are excited at 394 nm and two sharp red–orange emissions close to 600 nm are seen. Under excitations at 276 and 378 nm, the energy transfer effect of the Ce³⁺–Tb³⁺–Eu³⁺ bridge appears, which results in the emission of white light. Moreover, the energy transfer efficiency and the concentration quenching are studied and analyzed via Dexter theory. Our results clearly suggest that CeF₃: Tb³⁺, Eu³⁺ nanoparticles will be useful in lighting and display materials.