Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell

In this research, five distinct small donor molecules (designated as ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) are constructed by replacing the methoxy groups on both sides of the model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. We have used the B3LYP/6-31G (d,p) model for our computational studies. Our model molecule's morphological alteration has resulted in a lowered Eg of 1.77-2.51 eV as compared to model (ACR-TPA-R1/43.84 eV). ACR-TPA-X2 investigated the ?(max) at 776 nm. ACR-TPA-X4 was found to be most miscible with dichloromethane (DCM). The greatest V-OC (1.21 eV) was observed in ACR-TPA-X1. Among all of the variants, ACR-TPA-X1 had the highest PCE (23.42%). It was found that ACR-TPA-X4 had the highest electron mobility (0.00370 eV) and ACR-TPA-X5 had the highest hole mobility (0.00324 eV) of all the materials examined. The findings prove the worth of the methods used, paving the way for the development of effective small donors for OSCs and HTMs for PSCs.

Automated summary

In this study, five small donor molecules (ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) were synthesized by modifying the methoxy groups on a model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. Computational studies were conducted using the B3LYP/6-31G(d,p) model. The morphological changes resulted in a reduced energy gap (Eg) of 1.77-2.51 eV compared to the model (ACR-TPA-R1/43.84 eV). ACR-TPA-X2 exhibited the highest absorption peak at 776 nm. ACR-TPA-X4 showed the best compatibility with dichloromethane (DCM). ACR-TPA-X1 displayed the highest open-circuit voltage (V-OC) of 1.21 eV. Among all variants, ACR-TPA-X1 had the highest power conversion efficiency (PCE) of 23.42%. ACR-TPA-X4 exhibited the highest electron mobility (0.00370 eV), while ACR-TPA-X5 had the highest hole mobility (0.00324 eV) among all tested materials. These findings highlight the value of the methods used and provide a new pathway for the development of efficient small donors for organic solar cells (OSCs) and hole transport materials (HTMs) for perovskite solar cells (PSCs).