Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

[Image: see text] In order to enhance the efficacy of organic solar cells, six new three-dimensional small donor molecules (IT-SM1 to IT-SM6) have been computationally designed by modifying the peripheral acceptors of the reference molecule (IT-SMR). The frontier molecular orbitals revealed that IT-SM2 to IT-SM5 had a smaller band gap (E(gap)) than IT-SMR. They also had smaller excitation energies (E(x)) and exhibited a bathochromic shift in their absorption maxima (λ(max)) when compared to IT-SMR. In both the gas and chloroform phases, IT-SM2 had the largest dipole moment. IT-SM2 also had the best electron mobility, while IT-SM6 had the best hole mobility owing to their smallest reorganization energy for electron (0.1127 eV) and hole (0.0907 eV) mobility, respectively. The analyzed donor molecules’ open-circuit voltage (V(OC)) indicated that all of these proposed molecules had greater V(OC) and fill factor (FF) values than the IT-SMR molecule. In accordance with the evidence of this work, the altered molecules can seem to be quite proficient for usage by experimentalists and have prospective use in future in the manufacture of organic solar cells with improved photovoltaic properties.