Stability of doped and undoped ScNbO4 compound: Insight from first principle calculations

The quest for potential applications for a newly synthesized material is pragmatic and essential for building new devices. Doping it with rare-earth ions is one way to tune and approve its properties. We present a density functional calculation on the pristine and doped ScNbO4 compounds in this paper. In this context, we used the charged point defect procedure within the projector augmented wave method. The result of the phonon dispersion plot shows that ScNbO4 is dynamically stable in the monoclinic wolframite-type structure. According to the electronic calculations, ScNbO4 has a wide band gap, which favors a variety of UV and other optical applications, including the luminescence effect. To analyze the capability of the title compound as a host of doped rare-earth ions, a number of ions were evaluated by checking the site and growth conditions. Furthermore, the application of the Freysoldt methodology showed that the charge transition level in the doped ScNbO4 material has a stable valence band maximum under rich and poor Yb growing conditions. The analysis of the result shows that the p-type structure is more favorable to growth, paving the way for LED applications.

Automated summary

The search for potential applications of a newly synthesized material is crucial for the development of new devices. Doping the material with rare-earth ions is an effective way to adjust and enhance its properties. This study conducted density functional calculations on both pristine and doped ScNbO4 compounds. The results indicate that ScNbO4 has a dynamically stable monoclinic wolframite-type structure with a wide band gap, making it suitable for a range of UV and optical applications. The analysis also reveals that the p-type structure is more favorable for growth, opening up possibilities for LED applications.