Impact of core modification with quinacridone derivative on the photovoltaic properties of triphenylamine-based materials: A theoretical study

Abstract

The incorporation of quinacridone derivatives into the core of triphenylamine-based materials has a notable effect on their photovoltaic characteristics. By altering the electrical structure and optical characteristics, quinacridone derivatives substantially improve the photovoltaic performance of triphenylamine-based materials. By optimizing energy levels, improving charge transfer processes, and raising electron density at the acceptor end, the implementation of quinacridone derivatives improves photovoltaic performance. The utilization of theoretical probes offers valuable insights into optimizing photovoltaic qualities. Lower the HOMO-LUMO band gap better will be power conversion efficiency (PCE) and photovoltaic properties. Quinacridone derivatives are useful in improving the photovoltaic performance of materials based on triphenylamines, both through theoretical and experimental research. CAM-B3LYP/6-31G (d,p) in dichloromethane solvent yields satisfactory results for more investigation. A new hole-carrying system utilizing D-π-D and bis(4-methoxyphenyl)amino)phenyl as the donor unit is constructed. New compounds with quinacridone as a π-spacer were created. Eight novel molecules are built from (Q₁-Q₈) by altering the π-spacers. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) is used to calculate geometric parameters such as excitation energy, binding energy (E_b), transition density matrix (TDM), frontier molecular orbitals (FMO), reorganizational energy for hole-transport, density of states, and absorption maxima. V_oc for the D-π-D polymer system is investigated for the Q₁-Q₈:PC61BM complex. The research aims to create a material with superior hole transport capabilities that is also readily synthesized.