Computational and optoelectronic quantification of semi-conducting, warm ruby red color emanating Eu3+ complexes with hetro-cyclic ligands.

Abstract

Six Eu3+ complexes were synthesised with β-keto acid as main ligand and secondary ligands through liquid assisted grinding method. These complexes were characterised by various techniques such as spectroscopic technique, XRD, EDAX, SEM analysis, thermal technique, Urbach energy and optical band gap investigation. The luminous photophysical properties were studied by PL spectroscopy in solid as well as solution phase and some theoretical calculation was done to investigate the radiative (Arad) & non-radiative (Anrad) transition rate, quantum efficiency (ɸ), Judd Ofelt parameters for 5D0 → 7F2,4 transitions in both states. Judd Ofelt parameters were also calculated by the JOES software and the outcomes are well harmonised with theoretical values. The complexes have CIE color coordinate value in ruby red region and above 88.65% color purity in both phases, which made them attractive candidates for red light-emitting displays. 5D0 → 7F2 transition was proposed as a laser emission transition owing to their high branching ratio (67.18-74.24%) in solid and (60.09-74.40%) in solution phase. Computational methods were employed to determine the structure and energy of various molecular orbitals. Antimicrobial assay of complexes was also rationalised and found that the complexes are pertinent as good bactericidal and fungicidal agents in pharmaceutical industry.