The experimental and DFT approaches on electronic, thermal and conductivity properties of non-linear optical bearing fused aromatic chalcones towards prospective OLEDs

Abstract

New derivatives of push-pull chalcone was successfully synthesized to demonstrate as NLO active on the impact of organic light emitting diode (OLED) materials. A total of three fused-aromatic chalcones (AA, AB, AC) with different substituents have been characterized through TGA, Z-scan analysis, 1H & 13C NMR, IR and UV–Vis. All the targeted compounds are nonlinear refraction (NLR) active with the range of χ(3) (∼ × 10–6 esu). AC reveals the highest value of first order hyperpolarizability (βtot) at 528.08 × 10–30 esu upon the substitution of strong electron acceptor. Theoretical investigation was performed by employing the theory of B3LYP/6–31 G (d,p) level via density functional theory (DFT) to optimize the geometries, molecular electrostatic potential (MEP) and frontier molecular orbitals (FMO). The predicted electronic properties of the molecule are supported by the experimental results, confirming the theoretical conclusions. The examination of its potential as emissive layer in OLED application was constructed on ITO substrate for electroluminescence behaviour evaluation under various direct current (DC) voltages supply. The preliminary outcomes reveal that these simple chalcone derivatives are capable of being utilised in any optoelectronic application.