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

In order to enhance the efficacy of organic solar cells,six newthree-dimensional small donor molecules (IT-SM1 to IT-SM6) have been computationally designed by modifying theperipheral 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 excitationenergies (E (x)) and exhibited a bathochromicshift in their absorption maxima (lambda(max)) when comparedto IT-SMR. In both the gas and chloroform phases, IT-SM2 had the largest dipole moment. IT-SM2 alsohad the best electron mobility, while IT-SM6 had thebest hole mobility owing to their smallest reorganization energy forelectron (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 moleculeshad greater V (OC) and fill factor (FF) valuesthan the IT-SMR molecule. In accordance with the evidenceof this work, the altered molecules can seem to be quite proficientfor usage by experimentalists and have prospective use in future inthe manufacture of organic solar cells with improved photovoltaicproperties.

Automated summary

In order to improve the efficacy of organic solar cells, six new three-dimensional small donor molecules (IT-SM1 to IT-SM6) were computationally designed by modifying the peripheral acceptors of the reference molecule (IT-SMR). These modified molecules exhibited a smaller band gap, lower excitation energies, and a redshift in their absorption maxima compared to IT-SMR. They also showed improved electron and hole mobility, as well as higher open-circuit voltage and fill factor values, making them promising candidates for future use in organic solar cell manufacturing.