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- Title
Designing of 5,10-Dihydroindolo [3,2-b] Indole (DINI) Based Donor Materials for Small Molecule Organic Solar Cells.
- Authors
Fatima, Arooj; Farhat, Afifa; Saleem, Rabia; Khera, Rasheed Ahmad; Iqbal, Saleem; Iqbal, Javed
- 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 withdrawing 5-Fluoro-benzo [1,2,5] thiadiazole acceptor unit. Other opto-electronic properties were analyzed through reorganization energies, density of electronic states and transition density matrix (TDM) to estimate the photovoltaic potential of these newly designed molecules. Low exciton binding energies and comparable values of open circuit voltage than R indicate the worth of these candidates to be used in future solar energy driven devices. Four non-fullerene based small organic molecules (B1-B4) have been designed in D-A-D-A-D configuration using various acceptor moieties. The newly investigated chromophores exhibited better photovoltaic properties like charge mobility, dipole moment and open circuit voltage than reference R.
- Subjects
SOLAR cells; OPEN-circuit voltage; INDOLE; ELECTRONIC density of states; DENSITY matrices; DENSITY functional theory; THIADIAZOLES; SMALL molecules
- Publication
Journal of Computational Biophysics & Chemistry, 2021, Vol 20, Issue 1, p71
- ISSN
2737-4165
- Publication type
Article
- DOI
10.1142/S2737416521500058