Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM)

Naga Rajesh Tummala, Christopher Sutton, Saadullah G. Aziz, Michael F. Toney, Chad Risko, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


High-boiling-point solvent additives, employed during the solution processing of active-layer formulations, impact the efficiency of bulk hetero-junction (BHJ) organic solar cells by influencing the morphological / topological features of the multicomponent thin film. Here, we aim at a better understanding of how these additives change the aggregation landscape in the casting solution prior to film deposition via a multi-scale computational study of the aggregation phenomena of phenyl-C61-butyric-acid methyl ester (PCBM) in various solutions. The energetic landscape of PCBM-solvent / solvent-additive intermolecular interactions is evaluated at the electronic-structure level through symmetry-adapted perturbation theory to determine the nature and strength of non-covalent forces important to aggregation. Molecular dynamics simulations highlight how the choice of solvent and solvent additives control the formation of molecular aggregates. Our results indicate that high-boiling-point solvent additives change the effective interactions among the PCBM and casting-solvent molecules and alter the equilibrium PCBM aggregate sizes in solution.
Original languageEnglish (US)
Pages (from-to)8261-8272
Number of pages12
JournalChemistry of Materials
Issue number24
StatePublished - Dec 8 2015

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KAUST Repository Item: Exported on 2020-10-01


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