Computational Design of Advanced π-Conjugated Materials for Next-Generation OLEDs

This manuscript presents a theoretical study of novel organic materials based on phenyl, pyrrole, and other π-conjugated derivatives. Our focus was on the key geometric, optoelectronic, and spectroscopic properties of these molecules, examined through quantum chemistry methods. Specifically, we performed a detailed analysis of these organic materials using various quantum chemical approaches, including Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). Furthermore, we conducted a structure-property correlation analysis to identify and analyze the optoelectronic characteristics of the candidates, achieving accurate predictions of their emission and absorption spectra. Based on these findings, we propose these materials for optoelectronic applications. These organic materials show promising potential for the development of advanced light-emitting devices, positioning them as prospective materials in the field of organic light-emitting diodes (OLEDs).