Electronic and optical properties of wolframite-type ScNbO[Formula omitted]: the effect of the rare-earth doping

Finding more favorable potential applications for a newly synthesized material like the wolframite-type ScNbO [Formula omitted] compound is always challenging. Doping it with rare-earth ions has the potential to be very promising. However, this task should be under systematic study. In this context, we used the charged point defects procedure within the density functional theory approach to conduct this research. The study begins by evaluating the stability as well as the optical and electronic properties of the undoped compound by means of the PBE-GGA, Meta-GGA, RPA@HSE, GW@PBE, and BSE methods. A good concordance was found with experimental evidence, while a large excitonic feature is shown in the optical spectra. The stability of a number of doped rare-earth ions on the ScNbO [Formula omitted] compound was then evaluated by checking the site and growth conditions. Furthermore, the ( [Formula omitted]) charge transition level below the valence band maximum under rich and poor conditions of Yb-doped ion indicates a good choice for p-type applications, paving the way for reliable optoelectronic device realization.