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• W2611968185 endingPage "2459" @default.
• W2611968185 startingPage "2451" @default.
• W2611968185 abstract "Six new low-band-gap copolymers of donor–donor–acceptor (D-D-A) architecture have been designed using density functional theory and time-dependent density functional theory methods in order to use them in organic photovoltaic cell (OPVC). Phenanthro[3,4-d:9,10-d′]bis([1,2,3]thiadiazole)-10,12-dicarbonitrile moiety has been used as an acceptor for all compounds. We insert benzo[1,2-b:4,5-b′]dithiophene and N,N-diphenylbenzo[1,2-b:4,5-b′]dithiophen-2-amine units as donor to complete designing of copolymers. In order to tuning the optical and electronic properties, we have modified the donor unit by substituted with amine, methoxyamine, N-methylenethiophen-2-amine, methoxy, alkoxy moieties. The band gap (Eg), HOMO and LUMO values and plots, open circuit voltage (VOC) as well as optical properties have been analysed for designed copolymers. The optimised copolymers exhibit low-band-gap lying in the range of 1.03–2.24 eV. DPTD-6 copolymer presents the optimal properties to be used as an active layer due to its low Eg (1.03 eV) and a moderate VOC (0.56 eV). Thus, OPVC based on this copolymer in bulk-heterojunction composites with [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) as an acceptor has been modelled. Eg and VOC values of composite material DPTD-6:PCBM are found as 1.32 and 0.65 eV, respectively. A model band diagram has been established for OPVC, simulating the energy transfer between active layers." @default.
• W2611968185 created "2017-05-19" @default.
• W2611968185 creator A5083277070 @default.
• W2611968185 date "2017-05-10" @default.
• W2611968185 modified "2023-09-26" @default.
• W2611968185 title "Density functional theory design D-D-A type small molecule with 1.03 eV narrow band gap: effect of electron donor unit for organic photovoltaic solar cell" @default.
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• W2611968185 doi "https://doi.org/10.1080/00268976.2017.1322722" @default.
• W2611968185 hasPublicationYear "2017" @default.
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