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The main objective of this research was to design non-fullerene acceptors (NFAs) A–D–A framework, using carbazole and benzothiazole derivatives. Density functional theory (DFT) was used to calculate the geometry optimized structures and electronic properties at B3LYP functional with a 6-311G basis set in the gas and solvent phase. The frontier molecular orbitals (FMO), bandgap, open-circuit voltage (VOC) and dipole moments of these developed acceptors have been calculated. The theoretical UV absorption spectra were calculated from time-dependent DFT with the same level of theory used DFT method. They show a suitable bandgap (2.24–2.93 eV) and dipole moment (1.8–10.8 Debye). The maximum wavelength (λmax) for all studied molecules in the range is 665.17–679.97 in both gas and solvent. A slight redshift was observed in all acceptors selected for chlorobenzene compared with gas phase absorption. The NFA A11 has the lowest bandgap energy (2.24 eV), gas-phase excitation energy (1.86 eV) and chlorobenzene excitation energy (1.86 eV). As a result, A11 is predicted to be a good contender for organic NFAs in the future. The open-circuit voltage (VOC) values range from 1.53 to 2.56 eV. Consequently, the optoelectronic, molecular orbital distribution and A11 and A12 molecules were suitable acceptors for NFAs.

oxford open materials science

Designing of small organic non-fullerene (NFAs) acceptor molecules with an A−D−A framework for high-performance organic solar cells: A DFT and TD-DFT method