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[Display omitted] • Nine anthradithiophene-based photovoltaic compounds are designed for bulk heterojunction solar cells. • The optoelectronic properties were studied in detail using DFT and TDDFT calculations. • The FMO, MEP, UV–Visible, DOS, TDM, and Voc, and are performed. • All investigated molecules exhibit remarkable optoelectronic properties. • Investigated molecules are recommended for future solar cell applications. The optoelectronic characteristics of fullerene-free photovoltaic compounds hold significant value in photonics and optoelectronics applications. To obtain the optimal candidate for modernized hi-tech purposes and to meet the rising requirement of photovoltaic blends for future solar cell applications, the current study centered on simulating and conducting DFT-analysis-of-synthesized anthradithiophene-based reference (RS) and nine tailored molecules (ZHS1–ZHS9). DFT and time-dependent-DFT methods were utilized to determine the photochemical, optoelectronic, and photovoltaic parameters such as absorption behavior, energy gaps, charge transfer capabilities, TDM analysis, reorganizational energy, charge transfer complex ZHS5:PC 61 BM study for ZHS1–ZHS9 and RS. The absorption maxima of ZHS1–ZHS9 molecules resulted in red shifting (680–816 nm) compared to the synthesized RS reference molecule (454 nm). The distribution of electron density on various molecular components is confirmed by the DOS and FMOs analysis. All tailored molecule possesses less energy gap, while ZHS5 gave the narrowest bandgap (1.21 eV) with less binding energy (0.19 eV) as well as excitation energy (1.02 eV) as compared to the reference molecule. The developed molecules carried larger open-circuit voltage (Voc = 1.04–1.88 V) and fill factor (FF=0.93) than the reference molecule Voc = 0.47 V and FF=0.803594, indicating that they are better suited to drawing more electric current. The ZHS5:PC 61 BM blend study and overall outcomes showed that these planned donor molecules are photo and thermally stable efficient solar cell candidates, and their ongoing research has the potential to result in high-performance photovoltaic systems. Thus, this work encouraged experimenters to create the suggested solar cell materials for cutting-edge optoelectronic high-tech uses. [ABSTRACT FROM AUTHOR]

[Display omitted] • Isoindacendodithiophene-based ten novel photovoltaic materials are proposed. • The optoelectronic properties are computed using DFT based TDM, FMO, MEP, DOS, charge transfer, reorganizational energy analysis. • The investigated compounds exhibited excellent photovoltaic attributes with PCE (∼15.97 %), fill factor (54.67), and open-circuit voltage (1.41 V). • Proposed photovoltaic materials are recommended as fine candidates for future solar cell technology. Enhancing photovoltaic materials with improved power conversion efficiency (PCE), conduction band, and electrochemical attributes for organic solar cell (OSC) applications is a forefront area of research. This study is centered on the simulating and computational characterization of iso-indacenodithiophen (iso-IDTIC)-based new molecules (AF01-AF10) to obtain optimal candidates for high-performance OSCs. The proposed molecules have excellent PCE (∼15.97 %), fill factor (54.67), and open-circuit voltage V oc = 1.41 V, better than previous reports. DFT simulations-based analysis, including TDM, FMO, MEP, DOS, V oc , reorganization energies of hole and electron, and charge transfer analysis, were employed to confirm and comprehend the photovoltaic properties of proposed molecules. Reduction in energy gap (2.30–2.50 eV), binding energy (0.28–0.29 eV), enhanced λ max (586–686 nm) with HOMO → LUMO (>96 %) charge transfer was examined as compared to R(2.54 eV, 608 nm). Moreover, higher excitation dissociation rate, TDM, HOMO Donor -LUMO Acceptor blend study, and reorganizational energy for electron and hole results confirmed that proposed molecules are efficient photovoltaic candidates for future solar energy applications. [ABSTRACT FROM AUTHOR]