Final Report Summary - SOLARREVOLUTION (Revolutionizing Understanding of Organic Solar Cell Degradation to Design Novel Stable Materials.)
Work has been performed towards improving understanding and prediction of the performance of solar cell materials with the completion and publication of a study assessing the predictive power of commonly used TD-DFT models when applied to the task of energy-level prediction (Front. Chem., 2013, 1, 35). A further three studies related to the prediction of optical properties of conjugated materials used in solar cell have also been completed and are in the process of being submitted. Another two studies assessing the accuracy of DFT models when applied to conjugated materials were also completed and published (J. Chem. Theory Comput., 2015, 11, 832–838 and J. Chem. Phys., 2015, 142, 224105). The fellow has also completed a project to model the conformation of polymer chains of the prototypical OSC polymer (SiPCPDTBT) in order to gain insight into its solid state morphology and optoelectronic properties. A manuscript is under preparation pending finalisation of complementary experiments by ESTABLIS collaborators. Over the course of the project, the fellow has also been engaged both in a number of research dissemination, knowledge transfer and training activities related both to the project objectives summarized above, and more broadly to his research career. These include attending and presenting at Establis scientific meetings, co-organising and delivering lectures at three workshops, and disseminating his results at eight international research conferences. The overall results and societal impact of the project is an improved ability to predict and understand the properties of OSC materials, and thus a contribution to European efforts bring this low-cost, low-energy-footprint, transparent, lightweight and flexible technology to market. Specific research and dissemination outputs are listed below.