Strategies and Mechanisms To Minimize Energy Loss in Non-Fullerene Bulk Heterojunction Organic Solar Cells: Experimental and Computational Approaches

Organic solar cells (OSCs) are promising photovoltaic technologies because of their flexibility, low-cost processing, and potential for creating lightweight and transparent solar modules. However, a significant challenge in OSCs is achieving high power conversion efficiency primarily due to energy losses. To reduce these energy losses, it is essential to optimize the interactions between the donor and acceptor materials as well as their energy level alignment and morphology. Morphology control is a critical factor in minimizing energy loss and enhancing the performance of non-fullerene acceptor (NFA)-based OSCs. The efficiency of these devices heavily relies on the nanostructured active layer where light absorption, exciton generation, charge separation, and charge transport occur. Additionally, a computational approach plays a crucial role in designing materials, optimizing interfaces, and simulating charge dynamics to further decrease energy loss in OSCs. This review focuses on the mechanisms behind energy loss, the generation of energy losses, and advanced methods for their reduction through both experimental and computational approaches in OSCs. Our goal of this work is to provide practical insights into material design and device optimization for advancing NFA OSCs, ultimately enabling these devices to achieve higher efficiency with lower energy loss.