Ab initio prediction of optoelectronics behavior of Pr+3, Sm+3 doped in novel niobates Y3NbO7 phosphors using GGA plus 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.