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Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells
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2019 (English)In: Materials Science in Semiconductor Processing, ISSN 1369-8001, E-ISSN 1873-4081, Vol. 94, p. 97-106Article in journal (Refereed) Published
Abstract [en]

Four new three-dimensional (3D) acceptor-acceptor-donor (A-A-D) type of small molecule acceptors (Ml, M2, M3 and M4) were designed for better optoelectronic properties in organic solar cells. These molecules contain spirobifluorene as a 3D core unit, flanked with 2,1,3- benzothiadiazole (BT) units linked with the end-capped acceptor groups 2-(4-oxo-4,5-dihydrocyclopenta-b-thiophene-6-ylidene)malononitrile (M1), 2-(3-oxo-2,3-dihydro-1H-indene-1-indene-1-ylidene)malononitrile (M2), 2-(5,6-difluoro-3-oxo-2,3-dihydroindene-1-ylidene) malononitrile (M3) and 2-(5,6-dimethyl-3-oxo-2,3-dihydroindene-1-ylidene)malononitrile (M4). The optoelectronic properties of M1 -M4 were compared with the well-known reference molecule R, which has the same central BT-spirobifluorene-BT structure as Ml-M4 but is end-capped with the 2-(2-dicyanomethylene)-3-ethyl-4-oxo-thiazolidin-5-ylidenemethyl group. Among these molecules, M3 has the most appropriate frontier molecular orbital diagram for optoelectronic properties as deduced from MPW1PW91 calculations and also shows the maximum absorption peak at longest wavelength (569 nm) by TD-MPW1PW91 calculations with a polarizable continuum model for chloroform solution. These properties are due to the strong electron-withdrawing end-capped acceptor group which causes a red shift in the absorption spectrum. Computed reorganization energies indicate that the electron mobilities for M1-M4 are higher compared to that of reference R.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 94, p. 97-106
Keywords [en]
Spirobifluorene, 2, 1, 3-benzothiadiazole, Non-fullerene acceptor, Density functional theory, Density of states, Transition density matrix
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:umu:diva-156853DOI: 10.1016/j.mssp.2019.01.039ISI: 000458507800013OAI: oai:DiVA.org:umu-156853DiVA, id: diva2:1304959
Available from: 2019-04-15 Created: 2019-04-15 Last updated: 2019-04-15Bibliographically approved

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Eliasson, Bertil

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