![]() Computational studies reveal that needle-shaped oligomers are more stable than fullerene-like isomers for all 13–15 pairs. Synthetic approaches, structures, and reactivity of group 13–15 needle-shaped oligomers have been reviewed. Thus, they can be utilized as an electron-donating in organic solar cells BHJ type. The obtained results of our studied compounds show that M3 (with 2H, 2'H-1, 1'-biisoindole moiety) as a donor group has special optoelectronic, absorption, and good photovoltaic characteristics. The absorption properties including the transition energy, the wavelengths (λmax), the excitation vertical energy, and the corresponding oscillator strengths of these molecules have been studied using the quantum chemical method TD−DFT / CAM–B3LYP / 6–311G (d, p). Different parameters including HOMO and LUMO energy levels, bandgap energy, frontier molecular orbital (FMO), chemical reactivity indices, the density of states (DOS), Voc, electrostatic potential (ESP), and thermodynamic parameters at several temperatures in the range of 0-500 K have been determined. Moreover, the geometrical and optoelectronic properties of the designed molecules M1, M2, M3 and M4 have been computed after optimization in their fundamental states, using the quantum chemical method DFT / B3LYP/ 6−311G (d, p). In the present paper, four π-conjugated materials, based on terphenyl and pyrrole, with A–D–A structure have been theoretically studied to propose new organic compounds to be used in the organic solar cell field. This investigation has been used to carry out the next synthesis to compounds more effective as active materials in optoelectronic. The optical properties such as the transition energy, the wavelengths (λmax), the excitation vertical energy and the corresponding oscillator strengths have been carried out at the ground-state geometries using the TD − DFT method at CAM–B3LYP/6–311G (d, p). Using this method, several parameters such as frontier molecular orbital, the HOMO and LUMO energies levels, the bandgap, chemical reactivity indices, the Voc and molecular electrostatic potential (MEP) have been discussed. The geometric and electronic properties for these studied compounds are calculated after optimization in their fundamental states with DFT / B3LYP / 6 − 311G (d, p). Moreover, four compounds M1, M2, M3 and M4 have been reported. In this work, a theoretical study of π-conjugated materials based on diphenyl-diketopyrrolo-pyrrole is presented with the aim of proposing new organic materials for BHJ solar cells.
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