Quantum chemical modelling of non-fullerene donor and acceptor compounds for high performance organic photovoltaics and optoelectronics

Abstract

The advancement of organic solar cell (OSC) technology depends on the creation of photovoltaic (PV) materials with enhanced conduction band characteristics electrochemical qualities, and power conversion efficiency (PCE). When constructing high-performance organic photovoltaics (OPVs) and optoelectronics, quantum chemical modelling is essential. In order to determine the most promising materials for OSCs, this study focuses on simulating and characterizing different novel non-fullerene donor-acceptor complexes (PYIT01–PYIT06), which are based on the PYIT molecule. The study assesses these compound's electrical properties, charge transport kinetics, and molecular structures using DFT and TD-DFT using the B3LYP/6-31G (d,p) basis set. Charge transfer studies, open-circuit voltage (Voc), density of states (DOS), transition density matrix (TDM), natural bond orbital (NBO) study, and molecular electrostatic potential (MEP) are all included in the investigation. The developed compounds have improved λ_max values (769 nm in chloroform and 714.23 nm in the gas phase) and a lower electronic gap (Eg) of 0.577 eV and binding energy (Eb) of 1.03 eV when compared to the reference PY-IT molecule. Additionally, the designed molecule i.e. PY-IT06 have an open-circuit voltage (Voc) of 1.03 V and a fill factor (FF) of 88.54 %. Because of its higher exciton dissociation rate, PYIT06 exhibits the greatest promise for solar energy applications among them. These findings show that customized PYIT06-based non-fullerene materials are superior to conventional fullerene-based systems, opening the door to more effective and sustainable organic electronic devices. Our findings offer crucial insights into the design and the concept of guiding the overall stability, effectiveness, and performance of optoelectronic and solar energy conversion devices.