“Probing the effect of acceptor moiety design in triphenylamine-based small molecules for enhancing the photovoltaic properties of perovskite solar cells”

Photovoltaic devices, particularly perovskite solar cells (PSCs), show great potential for meeting the world's growing energy needs. In this study, we have designed triphenylamine-based five hole-transporting materials (HTMs), namely PM1, PM2, PM3, PM4, and PM5 for PSCs. Our findings show that PM1-PM5 HTMs have more negative HOMO energies, low binding energies, high charge transfer flow, and superior solubility than the reference PR, which improves the performance of PSCs. The results of total amount of charge transfer (1.39 to 1.86 e), hole hopping rate (8.19 × 10¹³ to 1.14 × 10¹⁴ s⁻¹), hole reorganization energy (0.2887 to 0.3112 eV), and hole transfer integral (0.2181 to 0.2539 eV) showed that PM1-PM5 HTMs have superior hole transport potential for PSCs. The electronic excitation analyses indicated that PM1-PM5 HTMs have stronger exciton dissociation, superior hole generation, low coupling, high photocurrent density, and superior charge transfer than the reference HTM. Moreover, the open-circuit voltage of PM1-PM5 HTMs is higher than the PR HTM, demonstrating the intriguing potential to be used as novel HTMs in efficient PSCs. Thus, our remarkable results indicated that our investigations will illustrate the potential of PM1-PM5 HTMs in manufacturing efficient PSCs for the solar industry.