Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM

摘要: An intensive search is underway for new materials to make more efficient organic solar cells through improvements in thin film morphology, transport properties, and adjustments the energy of frontier electronic levels. The use chemical modifications capable modifying properties already known an interesting approach, as it can, principle, provide a adequate adjustment levels while preserving such solubility. Based on this idea, we performed theoretical study poly(3-hexylthiophene) (P3HT) 13 derivatives obtained by substitution with electron acceptor donor groups, order understand how orbitals are modified. results show that possible deduce modification accordance substituent's acceptor/donor character. We also evaluated substituents influence open circuit voltage exciton binding energy.