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Title
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Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI)-Based Donor Materials for Small Molecule Organic Solar Cells
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Sub-Title |
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Subject |
"Density functional theory; density of states; frontier molecular orbitals; transition density matrix; reorganization energy; 5,10-dihydroindolo[3,2-b] indole; Benzo-thiadiazole"
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Author |
"Arooj Fatima, Afifa Farhat, Rabia Saleem, Rasheed
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Diss#. |
https://doi.org/10.1142/S2737416521500058 |
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Text Language |
English |
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Accession |
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Library Section |
Research Article |
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Abstract |
In this paper, four small molecules B1, B2, B3 and B4 based on donor–acceptor–donor–acceptor–
donor (D-A-D-A-D) combination were designed by making structural modifications in R. The designed molecules
contain 5,10-dihydro-indolo [3,2-b] indole central donor core and different benzo-thiadiazole and fluorine substituted
benzothiadiazole (FBT) acceptor units. These molecules have different subunits introduced on 5,10-
dihydroindolo [3,2-b] indole central core like benzo [1,2,5] thiadiazole in (B1), 5-Fluoro-benzo [1,2,5] thiadiazole in
(B2), 5-Methyl-benzo [1,2,5] thiadiazole in (B3), 2-Fluoro-2-methyl-2-H-benzotriazole unit in (B4), flanked with
[2,2’,5’,2”] terthiophene as spacer (S) and triphenyl amine as a common end-capped donor in all the molecules
(B1–B4). The optoelectronic properties of these molecules were studied by performing density functional theory
(DFT) at CAM-B3LYP. Among all the designed structures, B2 showed maximum absorption (457 nm) due to its
strong electron withdr
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