Methoxy management of side chains on the carbazole-diphenylamine derivatives based hole transport materials for perovskite solar cells: A theoretical design and experimental research

Modulation of intermolecular interactions in hole transporting materials for improvement of perovskite solar cell efficiency: a strategy of trifluoromethoxy isomerization

“…Under the same isosurface, JY6 exhibits a larger HOMO–HOMO overlap, which is more favorable for hole transport. 17 Moreover, utilizing the independent gradient model (IGM) method, a systematic understanding of the intermolecular interactions of the designed molecules was attained. 43,44 As depicted in Fig.…”

“…In addition, density functional theory (DFT), time-dependent DFT (TD-DFT), and molecular dynamics (MD) simulation studies can provide a clearer understanding of molecular geometry, optoelectronic properties, and the optimization of PSC device performance. 15–18 Wei et al 19 employed DFT calculations to reveal the superior isotropic coordination ability of the halogenated HTM with perovskites, passivating Pb 2+ defects to a greater extent to improve device stability. Cheng et al 20 utilized a multifluorinated molecule (6FPPY) as an interface modifier.…”