Elucidating the potential of nitrogen-containing heterocyclic core-based non-fullerene acceptors for organic photovoltaic applications

Intramolecular noncovalent interactions are recognized as an efficient route to construct non-fused-core-based non-fullerene acceptors (NFAs) for efficient and cost-effective organic solar cells (OSCs). Herein, we engineered ten distinct structured NFAs molecules based on nitrogen-containing six-membered heterocycle cores. We incorporated various efficient functional groups into the synthetic reference molecule (RM) to design a new efficient series of NFAs (RM1-RM10). These materials are intensively investigated by performing advanced quantum chemical simulations, and the results are compared with those of synthetic RM molecules. We revealed the potential of these materials by investigating their optical, electronic, optoelectronic, and photovoltaic characteristics. By implementing various theoretical models, we explore the inner hidden potential of this designed series (RM1-RM10), such as density of state, transition density matrix, and electrostatic potential studies have been performed. Our applied theoretical modeling approach enables these photovoltaic materials (RM1-RM10) to have customized attributes by tuning their energy levels, binding energy, optical features, and also the photovoltaic characteristics of these materials. Newly developed molecules (RM1-RM10) show promising optoelectronic properties, including a lower energy gap (ranging from 1.81 eV to 1.63 eV) and an absorbed maximum absorption wavelength (760.36 nm), compared to the reference values, which have an energy gap of 1.81 eV and a wavelength of 684.16 nm. Moreover, to demonstrate the charge transfer behavior of these materials, a donor: acceptor (PTB7-Th:RM9) complex study is also performed to reveal the charge transfer phenomenon at the donor: acceptor interface. Therefore, our presented molecular modeling strategy holds significant potential for manufacturing materials with tailored qualities, which is crucial in advancing the organic photovoltaics field. •We engineered ten novel nitrogen-containing six-membered heterocycles cores-based non-fullerene acceptors for OSCs.•Improved absorption, deeper HOMO levels, and narrow energy gaps are seen.•Enhanced electrical, optical, and photovoltaic characteristics have been investigated.