Donor–Acceptor Interactions in Organic Solar Cells: Linking Molecular Design, Energy-Level Alignment, and Device Performance

Organic solar cells (OSCs) are a potential photovoltaic technology because they can be manufactured in scalable systems, are lightweight, and have mechanical flexibility. Power conversion efficiencies close to 20% have been achieved in recent years due to the quick development of donor–acceptor material systems. Better control over nanoscale shape and the creation of non-fullerene acceptors are major factors driving this advancement. Nevertheless, there are still complicated connections between morphology, interfacial energetics, and molecular structure. It is yet unclear how these elements interact to affect charge creation and transport. In this review, donor–acceptor interactions in organic solar cells are examined from a fundamental chemical and physical perspective. From conventional fullerene derivatives to contemporary non-fullerene acceptors, we first look at the development of acceptor materials. We demonstrate how molecular engineering has enhanced device efficiency, energy level adjustment, and light absorption. We then examine the energetic alignment at donor–acceptor interfaces, paying particular attention to charge-transfer state creation, border orbital offsets, and the factors influencing voltage losses. We also investigate how intermolecular interactions, including hydrogen bonding, π-π stacking, and noncovalent interactions involving heteroatoms, control electrical coupling and nanoscale shape in bulk heterojunction active layers. We also go over device engineering techniques including processor control, interface engineering, and bulk heterojunction architecture optimization. These tactics demonstrate how improved solar performance might result from molecular design. Lastly, we highlight new possibilities for next-generation OSCs, such as scalable production techniques, adaptive molecular design, and morphological stabilization. This work provides a strong framework for comprehending donor–acceptor interactions and for directing the careful design of high-performance organic photovoltaic systems by combining knowledge from molecular chemistry, morphological control, and device engineering.