Executive Summary : | Over the past fifty years, global energy consumption has been increasing due to nuclear reactions, leading to the burning of fossil fuels. This has serious environmental impacts, prompting research on alternative energy sources, such as solar energy. Organic photovoltaics (OSCs) are a growing area of research, focusing on the optical properties of organic solar cells based on π-conjugated semiconducting materials. OSCs are bulk hetero-junction units with absorption layers that blend donor (D) and acceptor (A) molecules. These materials offer advantages such as mechanical flexibility, easy synthesis, light weight, and low production costs. To obtain efficient OSCs, it is crucial to design high-performance small molecule acceptors and explore them with suitable donor materials. The electrical, structural, and optical properties of both donor and acceptor materials play a crucial role in determining the photovoltaic performance of devices. High optical absorption coefficiencies allow OSCs to store more solar energy than other solar technologies. Designing organic materials requires balancing solubility, absorption over a broad wavelength range, suitable energy levels, and high mobility. Recently, various designs, such as D-π-A, D-A-D, D-π-D, A-π-A, and D-π-A-π-D, have been synthesized and characterized. The focus is now on theoretically designing A-D-π-D-A type small molecular electron donors and modifying the previously designed D-π-A-π-D type architecture to a newly unexplored architecture, D1-π-D2-π-D1. These newly designed organic π-conjugated semiconducting materials have significant potential for the development of OSCs. |