Ba2YV3O11:Eu3+−Density functional and experimental analysis of crystal, electronic and optical properties

Abstract

The density-functional study is combined with the experimental observations such as Judd-Ofelt parameterization and Rietveld-refinement to get a comprehensive insight into the structural and opto-electronic properties of Eu3+-activated Ba2YV3O11 nano-phosphor. The solution combustion method was employed to synthesize our vanadates followed by first-principle calculations executed in using density functional theory. The Rietveld study of Ba2Y0.95Eu0.05V3O11 crystal confirmed the purity of the phase as well as the monoclinic structural prototype having P21/a space-group symmetry. The procedure of structure optimization from the first-principle route revealed the atomic-positions and the total energy of host lattice. The energy band-gap observed experimentally (3.608 eV) was found to be quite equivalent to the computationally obtained value (3.407 eV). The determination of the dielectric function returned in the magnitude of many key properties like loss-function, extinction-coefficient, refractive index, and optical-conductivity. The UV excited emission and decay patterns revealed a highly effective transmission of energy from the vanadate group of Ba2YV3O11 to the activator i.e. Eu3+; which in turn, resulted in an extremely intense reddish emission. Besides, the first-principle assisted photoluminescent (PL) analysis also yielded the radiative-lifetime (1.36 ms), quantum efficiencies, Judd-Ofelt parameters, total radiative rate for 5D0 term, and emission cross sections (28.75 × 10−22 cm2). All structural and optical results of Ba2Y0.95Eu0.05V3O11 nanophosphor system suggests that it may find applications in white light emitting diodes (WLEDs) as whereas the bulk crystal can be used in laser devices.