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Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells
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2017 (English)In: Zeitschrift fur physikalische Chemie (Munchen. 1991), ISSN 0942-9352, Vol. 231, no 6, 1127-1139 p.Article in journal (Refereed) Published
Abstract [en]

Geometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) and diphenylamine (DPA) based electron donor materials M1-M3 (for organic solar cells) have been investigated through density functional theory (DFT) methods at the B3LYP/6-31G(d) level of the theory. TPA and DPA are used as donor moieties due to their electron donating ability while benzothiazole, cyanide and cyanomethylacetate (CMA) moieties have been taken as acceptor moieties. The time dependent-DFT (TD-DFT) method has been employed [TD-B3LYP/6-31G (d)] for the computation of excited state properties in the gas phase and in solvent (chloroform). The polarization continuum model is applied for calculations in the solvent phase. The designed molecules exhibited broad absorption in the visible and near infra-red region of spectrum with respect to a reference molecule "R" of a similar class of compounds. Based on reorganization energies calculations, these materials could act as excellent hole transport materials.

Place, publisher, year, edition, pages
2017. Vol. 231, no 6, 1127-1139 p.
Keyword [en]
DFT, donor materials, hole transport, organic solar cells
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-139019DOI: 10.1515/zpch-2016-0790ISI: 000407334700004OAI: oai:DiVA.org:umu-139019DiVA: diva2:1138671
Available from: 2017-09-06 Created: 2017-09-06 Last updated: 2017-09-06Bibliographically approved

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Eliasson, Bertil
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Department of Chemistry
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Theoretical Chemistry

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Citation style
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