Theoretical Assessments, Optical and Electrochemical Properties of the Alkoxylated Bischalcone as Emissive Material in Single Layer OLED

Abstract A new bischalcone consisting hexyloxy (-C6H2n + 1) chain based on ‘Donor (D)-π-Donor (D)’ scheme was successfully designed and synthesized to demonstrate as emitting material for single layer OLEDs. Density functional theory assessment (DFT) at B3LYP/6–31G(d,p) were computed to obtain frontier molecular orbitals (FMO), chemical reactivity and molecular electrostatic potential (MEP). The utilization of alkoxy towards the chalcone moiety has increased the solubility and contributed to HOMO-LUMO gap energy level 3.473 eV by UV–vis spectroscopy and were found to have good agreement with theoretical calculations. The investigation on their optical, electrochemical and thermal behaviour also were conducted via UV-Vis, cyclic voltammetry (CV), thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The entitled alkoxylated bischalcone (CSAB) revealed good thermal stability up to 300˚C and showed high glass transition temperatures. At positive potential, a quasi-reversible oxidation (Eox 1/2) peak at 2.40 V and negative potentials exhibited reduction peak at 0.78 V, respectively. The application of CSAB was tested in the form thin film in respect of their conductivity of electrical current and electroluminescence behaviour. It gave an intense yellow emission has provided the fundamental understanding on its potentiality featuring alkoxylated bischalcone moiety as solution-processed OLEDs material in optoelectronic interest.