Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT
| Autor: | Tunna Baruah, Rajendra R. Zope, Luis Basurto, Marina Paggen, Amanda Garnica |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Fullerene
Exciton Binding energy General Physics and Astronomy Electron donor 02 engineering and technology Electronic structure Chromophore 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Computational chemistry Electron affinity Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of chemical physics. 144(14) |
| ISSN: | 1089-7690 |
| Popis: | We study the electronic structure of C60 fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C60-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C61-butyric acid methyl ester (PCBM)-P3MT complex. |
| Databáze: | OpenAIRE |
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