Theoretical Characterization of the Electro-optical Properties of New Molecules for OLED Devices

This study focuses on the exploration of five novel π-conjugated organic compounds for potential incorporation into organic light-emitting diodes (OLEDs). The molecular structure of these compounds follows a D-Di-D setup, with a carbazole acting as the D component, and the specific Di component varying based on the donor utilized. Through analysis at the DFT/B3LYP/6-31G (d, p) level, including the determination of HOMO–LUMO energy values, after optimizing the molecules' ground state, the frontier molecular orbital (FMO) was studied using Egap band gap. Utilizing the TD-DFT and ZINDO method the optical properties like absorption (λmax) and emission (λem) were explored. Based on SILVACO-TCAD software, the estimated current-voltage (I-V) characteristics of the two most efficient molecules were obtained. The indices of the studied molecules calculated from these interactions indicates that the molecules have sufficient properties which allow these molecules to be considered promising candidates for use in OLED devices as high-performing active materials.