The primary aim of this project is to substantially expand the frontiers of current investigations on synthetic polymers for photovoltaic applications by in silico studying new supramolecular assemblies. The main features of efficient natural photosynthetic centres will be used to understand how to improve artificial devices. One of the key issues which this proposal addresses is the inherent difficulty associated with achieving artificial polymers capable of reaching high quantum yield in energy conversion. Up to now it is known that the best performing systems in bulk heterojunctions reach a 5% conversion efficiency; with the actual technology it is estimated that the upper limit is roughly 10%. The present project strives for tackle the barrier of organic solar cell efficiency: to this end state-of-the-art computational techniques will be used to catch the unique features of natural photosynthetic centres which allow for high quantum yield. Recent experimental and theoretical investigations on the Fenna-Matthews-Olson complex have revealed that coherent Quantum Dynamics could be the key to explain its performance in energy conversion. To reproduce coherent dynamics, a regime of intermediate coupling between the exciton and the phonon bath should be attained in the electronic energy transfer process. Such regime has been reached by evolutionary paths in many other natural systems. From the theoretical point of view very little is known about the main features/parameters governing the coherence among chromophores; only recent advances have paved the way to the study of quantum dynamics in supramolecular (natural or artificial) systems. Classical Molecular Dynamics simulations and ab initio calculations will be performed to get an insight on natural systems and to develop a theory relating structural and functional features.
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