Predicting high performance optoelectronic attributes containing iso-indacenodithiophene-based photovoltaic materials for future solar cell technology

Abstract

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 Voc = 1.41 V, better than previous reports. DFT simulations-based analysis, including TDM, FMO, MEP, DOS, Voc, 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 λmax (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, HOMODonor-LUMOAcceptor blend study, and reorganizational energy for electron and hole results confirmed that proposed molecules are efficient photovoltaic candidates for future solar energy applications.