Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV16)
Publication date: 28th March 2016
Small molecules have been employed in solar cells as electron donor materials and efficiencies around 10% were reported for bulk heterojunction solar cells with fullerenes derivatives as electron acceptor materials. In this work, it was investigated theoretically the properties of a kind of small molecule that is built from two oligomers of different monomers, i.e., a diblock co-oligomer, as the electron donor in the active layer of organic solar cells. Employing a combination of PM6 semiempirical method and Density Functional Theory (DFT) and oligomers of thiophene and pyrrole, it was possible to predict the energies of the lowest unoccupied and highest occupied molecular orbitals (LUMO and HOMO, respectively) by knowing the same energies for the oligomers that constitute the diblock; this fact open the possibility of designing new small molecules with optimal energy levels and optical properties, once an adjustment of the energies of the LUMO and HOMO in relation to the acceptor materials can ensure a higher open circuit voltage in the device. Additionally to this, it was verified that an enlargement in the optical absorption bands of these diblock co-oligomers happens in comparison to that observed for the constituent oligomers and also of the homopolymers; this wider optical absorption can permit a greater absorption of photons and possibly bring improvements in the electric current in the device. These predicted advantages of the diblock co-oligomers make them interesting to be tested as electron donors in solar cells.
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