Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%

Abstract

In this study, we probed the TIPSTAP molecule, which is highly appropriate for developing organic photovoltaic cells, but its use was hampered due to crystal brittleness and limpidity. As an alternate to TIPSTAP, we disclosed four molecules derived from the TIPSTAP thanks to the alteration with the acceptor groups at the hub and ter. butyl group to substitute phenylic hydrogen atoms. All the molecular structures have been analyzed with a DFT approach, and obtained results are compared with TIPSTAP. The bandgap curtails up to 24% in engineered molecules, enhancing the charge transfer properties. These molecules showed improved photophysical properties at the longer wavelength relevant for photovoltaic cells. To enhance the open-circuit voltage, designed acceptors molecules are aligned with the P3HT donor, improving photovoltaic performance. The power conversion efficiency of TIPSTAP, TAPTA1, TAPTA2, TAPTA3, and TAPTA4 with short circuit current density of 9, 12, and 15 mAcm−2 ranges from 20 to 35% at a constant molecular open-circuit voltage that is better than pristine TIPSTAP or P3HT.