Theoretical insights into the effect of a conjugated core on the hole transport properties of hole-transporting materials for perovskite solar cells.

摘要: Conjugated bifluorenylidene and naphthalene central cores are introduced into hole-transporting materials DT1 DT2 to replace the spiro-core of reported, highly efficient FDT. The effects conjugated core on geometrics, electronic properties hole transport investigated by using density functional theory coupled with Marcus Einstein relation. calculated results show that (-5.21 eV) (-5.23 have lower HOMO levels than FDT (-5.15 eV), which indicates perovskite solar cells can higher open-circuit voltages. introduction is beneficial more face-to-face packing pattern dimer, resulting in a larger intermolecular coupling. Importantly, it found (1.6 × 10-3 cm2 V-1 s-1) (2.7 10-2 exhibit relatively mobilities (1.3 10-4 owing Therefore, enhanced ability be achieved switching from core. present work provides new strategy improve materials, will contribute development small molecules as cells.