Molecular electronic materials such as conjugated polymers and small molecules have attracted intense interest for applications in solar energy conversion as well as to light emission, thin-film electronics and other fields. Their appeal lies in the potential to tune material properties (electronic, optical, mechanical and thermal) through control of chemical structure and molecular packing, whilst using facile fabrication methods. Achieving this goal has been challenging, however, due to the intrinsic disorder and structural heterogeneity of the materials and the lack of appropriate device-physics models to relate structure to physical properties. Recent developments in materials design, computational modelling and experimental characterisation have led to the demonstration of improved molecular materials systems for photovoltaic energy conversion. We will discuss the factors that control photovoltaic efficiency in molecular materials, considering the impact of chemical and physical structure on properties such as phase behaviour, electronic transport, light harvesting, and charge recombination and consider the limits to conversion efficiency in such systems. We will briefly address the application of conjugated polymers to the challenge of energy storage, as functional materials for both electrochemical devices and photocatalytic energy conversion.
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