Ab initio prediction of optoelectronics behavior of Pr+3, Sm+3 doped in novel niobates Y3NbO7 phosphors using GGA+U functional: A study for optoelectronics devices

The conversion of blue light to white light may now be done more effectively than with non-rare-earth red phosphors (LEDs), It makes it possible to swap out ageing incandescent light bulbs for more energy-efficient light emitting diodes. Yttrium Niobate Y₃NbO₇: Pr⁺³, Sm⁺³ phosphors have a narrow band emission that is brightly red or yellowish-red in color, making it possible to create high-power phosphor-converted LEDs (pc-LED) using this combination. Through analyzing the optoelectronic properties of Y₃NbO₇ and Y₃NbO₇: Ln⁺³ (Ln = Pr, Sm) phosphor compounds, we gained fundamental knowledge of pc-LED activity by computing band gap values using the most recent methodology, density functional theory (DFT). The correlation of the Sm, Pr -f orbitals with the GGA + U was taken into account for the doped Y₃NbO₇: Ln⁺³ (Ln = Pr, Sm) material. Throughout the research, we analyzed the electrical characteristics and optical responses of both materials. The parent compound Y₃NbO₇ band gap is decreased with Pr, Sm doping, resulting in significant absorption at higher energy wavelengths (from blue to green). Additionally, we computed a number of photon energy-related functions, including the complex dielectric function's imaginary and real components, refractive index, absorption coefficient, electron energy loss spectrum, reflectivity, optical conductivity, and extinction coefficient.