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Designing of non-fullerene 3D star-shaped acceptors for organic solar cells
Umeå University, Faculty of Science and Technology, Department of Chemistry.
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2019 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 25, no 5, article id 129Article in journal (Refereed) Published
Abstract [en]

The design and fabrication of solar cells have recently witnessed the exploration of non-fullerene-based acceptor molecules for higher efficiency. In this study, the optical and electronic properties of four new three-dimensional (3D) star-shaped acceptor molecules (M1, M2, M3, and M4) are evaluated for use as acceptor molecules in organic solar cells. These molecules contain a triphenylamine donor core with diketopyrrolopyrrole acceptor arms linked via a thiophene bridge unit. Molecules M1–M4 are characterized by different end-capped acceptor moieties, including 2-(5-methylene-6-oxo-5,6-dihydrocyclopenta-b-thiophen-4-ylidene)malononitrile (M1), 2-(2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M2), 2-(5-methyl-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (M3), and 3-methyl-5-methylnene-thioxothiazolidin-4-one (M4). The properties of the newly designed molecules were compared with a well-known reference compound R, which was recently reported as an excellent acceptor molecule for organic solar cells. Molecules M1–M4 exhibit suitable frontier molecular orbital patterns for charge mobility. M2 shows maximum absorption (λmax) at 846.8 nm in dichloromethane solvent, which is ideal for the design of transparent solar cells. A strong electron withdrawing end-capped acceptor causes a red shift in absorption spectra. All molecules are excellent for hole mobility due to a lower value of λh compared to the reference R.

Place, publisher, year, edition, pages
Springer, 2019. Vol. 25, no 5, article id 129
Keywords [en]
Diketopyrrolopyrrole, Triphenylamine, Non-fullerene acceptor, Density functional theory, Open circuit voltages, Density of states
National Category
Biochemistry and Molecular Biology Biophysics Chemical Sciences Computer Sciences
Identifiers
URN: urn:nbn:se:umu:diva-159061DOI: 10.1007/s00894-019-3992-9ISI: 000466024100002PubMedID: 31025204OAI: oai:DiVA.org:umu-159061DiVA, id: diva2:1317082
Available from: 2019-05-21 Created: 2019-05-21 Last updated: 2019-05-21Bibliographically approved

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Eliasson, Bertil

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