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Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells
Umeå University, Faculty of Science and Technology, Department of Chemistry.
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2019 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, p. 150-159Article in journal (Refereed) Published
Abstract [en]

Due to limitations of fullerene based acceptor molecules for solar cell applications, research is recently diverted to explore non-fullerene acceptor molecules. In this regard, four new A-D-A type fused ring electron acceptor molecules (M1, M2, M3 and M4) are evaluated for their opto-electronic properties for transparent organic solar cells. These molecules contain strong electron donor undecacyclic linked with four different acceptor moieties, 2-(3-ethly-5-methylene-4-oxothiazolidin-2-yluidene)malononitrile (M1), 2-(5,6-dicyano-2-methylene-3-oxo -2,3-dihydroindene-1-ylidene)malononitrile (M2), 2-(5-methylene-6-oxo-tetrahydro-1H-cyclopenta-thiophene-4(5H)-ylidene)malononitrile (M3), and 3-ethyl-5-methylene-2-thioxothiazolidin-4-one (M4). The electronic and optical properties of these molecules are compared with the reference molecule R, which is recently reported as excellent non-fullerene based acceptor molecule. Among all molecules, M2 exhibits the maximum red shift where absorption appears 893.5 nm with B3LYP/6-31 + + G(d,p) level of theory due to highly extended conjugation between electron withdrawing end-capped acceptor moieties. The calculated Open circuit voltage (V-oc) of reference molecule R is 1.78 eV with donor polymer PTB7-Th while molecule M2 exhibits the V-oc value of 1.86 eV.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 159, p. 150-159
Keywords [en]
Density functional theory, Fused-undecacyclic, Non-fullerene acceptor, Open circuit voltages, Density of state
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-162502DOI: 10.1016/j.commatsci.2018.12.009ISI: 000457856900015OAI: oai:DiVA.org:umu-162502DiVA, id: diva2:1344497
Available from: 2019-08-21 Created: 2019-08-21 Last updated: 2019-08-21Bibliographically approved

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Ans, MuhammadIqbal, JavedEliasson, BertilAyub, Khurshid
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