Optoelectronic Properties of New Conjugate (D‐AC‐D′) Molecules for Polymer Solar Cells

ABSTRACT In this study, we modeled novel conjugate monomers (D‐AC‐D′) by combining two phenylamine and imine derivatives, PPP (D) and PTM (D′), as donors, and six carbazole derivatives (AC) as acceptors. The first principle method is employed to study and investigate the characteristics of designed molecules. Several electro‐optical characteristics were analyzed, including the energy bandgap, open‐circuit voltage, electron excitation energy, exciton binding energy, energies of the HOMO and LUMO, and other relevant parameters in both the gas phase and chlorobenzene solvent. The Density of states (DOS) and Molecular Electrostatic Potential (MESP) maps are plotted to analyze the charge density distribution. The effects of replacing acceptor units with donor building blocks on the optoelectronic properties of the proposed monomers were investigated. The monomers under examination possess excellent properties that make them suitable for use in solar cells.