A hybrid treatment of Ba2LaV3O11:Eu3+ nanophosphor system: First-principal and experimental investigations into electronic, crystal and the optical structure

A systematic computational analysis is integrated with the experimental records like Rietveld and Judd-Ofelt studies to have a deeper insight into the structural and optoelectronic characteristics of Eu³⁺-doped Ba₂LaV₃O₁₁ system. The vanadates used were developed via solution combustion-synthesis (SCS) route, with all ab-initio calculations performed in the density functional framework. The Rietveld refinement over Ba₂La_0.65Eu_0.35V₃O₁₁ lattice confirmed the phase purity and crystal structure prototype (monoclinic with P21/a space group). The first-principal routed structure-optimization of the pure host unveiled not only the total energy but also the atomic positions which were unknown till date. The experimental band-gap (3.724 eV) was found to be pretty much comparable to the value obtained computationally (3.482 eV). The partial density of states (PDOS) were analyzed orbital-as well as element-wise to understand the electronic structure in a more comprehensive manner. The calculation of dielectric function yielded the value of many important optical properties like refractive index, extinction-coefficient, optical-conductivity, and loss-function. The photoluminescent (PL) excitation-emission and decay analysis revealed a very efficient energy transfer from vanadate absorption of Ba₂LaV₃O₁₁ to Eu³⁺; resulting in a significantly intense emission with blue-white-red color tunability. Furthermore, the density-functional assisted PL analysis also provided the Judd-Ofelt parameters (Ω₂ = 3.3175 × 10⁻²⁰ cm² and Ω₄ = 0.1197 × 10⁻²⁰ cm²), radiative-lifetime (2.03 ms), emission cross-sections (10.80 × 10⁻²² cm²), quantum efficiencies and radiative rates for ⁵D₀ term. All optoelectronic results of Ba₂La_0.65Eu_0.35V₃O₁₁ phosphor suggest that it can be used in the nanocrystalline form for white light emitting diodes (WLEDs) while potentially the bulk crystal in laser devices. Moreover, the results of this report may find applications in designing novel material based upon Ba₂LaV₃O₁₁ lattice.