Impact of Cyano and Fluorine Group Functionalization on the Optoelectronic and Photovoltaic Properties of Donor-Acceptor-π-Acceptor Benzothiadiazole Derived Small Molecules: A DFT and TD-DFT Study
نویسندگان
چکیده
Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A systems, which have triphenylamine (TPA) moiety linked with benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, series donor-acceptor-π-acceptor (D-A-π-A) (SMD) derived from donor and acceptor building blocks, were designed BHJ The SMD1-4 studied using density functional theory (DFT) time dependent-DFT (TDDFT) methods, understand effect cyano fluorine group functionalization their properties. structure alteration by optoelectronic properties, calculated highest occupied orbitals (HOMOs) lowest unoccupied (LUMOs) HOMO-LUMO gaps theoretically explored. Voc (open-circuit photovoltage) fill factor (FF) obtained PC71BM acceptor, showed that these molecules
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ژورنال
عنوان ژورنال: Korean Journal of Materials Research
سال: 2023
ISSN: ['1225-0562', '2287-7258']
DOI: https://doi.org/10.3740/mrsk.2023.33.6.236