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• W2321320801 abstract "Quantum-chemical techniques are applied to assess the electronic structure at donor/acceptor heterojunctions of interest for organic solar cells. We show that electrostatic effects at the interface of model 1D stacks profoundly modify the energy landscape explored by charge carriers in the photoconversion process and that these can be tuned by chemical design. When fullerene C60 molecules are used as acceptors and unsubstituted oligothiophenes or pentacene are used as donors, the uncompensated quadrupolar electric field at the interface provides the driving force for splitting of the charge-transfer states into free charges. This quadrupolar field can be either enhanced by switching from a C60 to a perylene-tetracarboxylic-dianhydride (PTCDA) acceptor or suppressed by grafting electron-withdrawing groups on the donor." @default.
• W2321320801 created "2016-06-24" @default.
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• W2321320801 date "2012-08-14" @default.
• W2321320801 modified "2023-09-25" @default.
• W2321320801 title "Tuning the Interfacial Electronic Structure at Organic Heterojunctions by Chemical Design" @default.
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• W2321320801 doi "https://doi.org/10.1021/jz300894r" @default.
• W2321320801 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26292117" @default.
• W2321320801 hasPublicationYear "2012" @default.
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