Realizing white emission in Sc₂(MoO₄)₃:Eu³⁺/Dy³⁺/Ce³⁺ phosphors through computation and experiment

Electronic structure was essential for the applications of materials. Modulating electronic structures can change the intrinsic properties to obtain the promising performances in materials. Herein, the electronic structures of Sc₂(MoO₄)₃:Eu/Dy/Ce were chiefly studied through the first principles. An indirect band gap of ~3.56 ​eV was obtained turning into direct while rare earth ions were introduced into orthorhombic Sc₂(MoO₄)₃. Theoretical calculations revealed that 4 f orbits of RE³⁺ pushed the conduction band (CB) towards low energy region, and the Ce 5 ​d hybrided with Sc 3 ​d around the fermi level, resulting in the CB shifted slightly towards high energy region. To complement and rationalize the calculations, a simple microwave hydrothermal method was used to synthesize Sc₂(MoO₄)₃:Eu/Dy/Ce phosphors whose experimental bandgaps shared a same tendency with the DFT calculations. Additionally, the photoluminescence behaviors of as-prepared phosphors exhibited chiseled bands in the visible region. Especially, Eu/Dy/Ce tri-doped Sc₂(MoO₄)₃ can obtain white emission. The decay curve and the correlated color temperature also identified that the RE-doped Sc₂(MoO₄)₃ has a promising prospect for the warm white LEDs. Additionally, the PL properties enhanced at elevated temperature. These results not only promot an in-depth comprehension of the structure-property relationships in Sc₂(MoO₄)₃-based phosphors, but also provide a way to design the electronic structures of materials with excellent performance, especially for the practical applications of a new phosphor in solid-state lighting.