Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells.

This study focuses on the creation of 5 small donor molecules (A102W1-A102W5) by substituting the one-sided methoxy group of model (A102R) with different thiophene bridged acceptor moieties. B3LYP/6-31**G (d,p) model has been employed for computational analysis. The best miscibility was found for A102W3 in dichloromethane (DCM) solvent, where its λmax was also found to be at 753 nm, its Eg was found to be 1.55 eV as well as dipole moment in DCM was 21.47 D. The percentage of PCE among all the variants was greatest for A102W2 (25.31%). The electron reorganization energy shown by A102W4 was 0.00470 eV, whereas the hole reorganization energy investigated in A102W2 was 0.00586 eV representing their maximum electron and hole mobility respectively amongst all. Results validate the value of specified techniques, opening a new door to create efficient small donors for OSCs and HTMs for PSCs.