Bulk-heterojunction polymer solar cells have attracted much attention due to their many advantages, which include low weight, cost-effective low temperature processing, and tunable optoelectronic properties. Density functional theoretical calculations were performed to identify the optimized structures of the monomer units comprising thiophene-benzothiadiazole (BT) alternating copolymers. The interchain packing of two monomers was explored with the torsional angle profiles of single monomers, because this packing affects photovoltaic cell performance. The results showed that the introduction of the alkoxy linkage provides a means of achieving improved solubility and ring coplanarity, which leads to good p- p packing between two chains.

Density functional theoretical study on the interchain packing in thiophene-benzothiadiazole based polymers

247th National Meeting (2014)

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