Experimental and Theoretical Investigations of the Electronic Structure and Luminescent Properties of Undoped and Rare-Earth-doped ScNbO 4

The distorted octahedral crystal field environment in the monoclinic wolframite structure is generating excitement due to its apparently quite favorable for efficient luminescence. In this work, undoped, Eu 3+ -doped and Yb 3+ /Er 3+ -codoped ScNbO 4 with monoclinic wolframite structure were synthesized with the traditional high-temperature solid-state reaction method. An indirect bandgap of 3.903 eV was determined for ScNbO 4 host with the well-known first-principle calculation. Its electronic and optical properties were revealed with the first-principle calculation simultaneously. Besides, the self-activated luminescent properties of undoped ScNbO 4 were investigated in experimental. The luminescent properties Eu 3+ -doped and Yb 3+ /Er 3+ -codoped ScNbO 4 were also present and the luminescent mechanisms were discussed. All the obtained results can provide an insightful understanding of ScNbO 4 with monoclinic wolframite structure.