Promising hole‐transporting materials for perovskite solar cells: Modulation of the electron‐deficient units in triphenylamine derivative‐based molecules

Abstract

AbstractModulation of the electron‐deficient π‐bridge units in 4‐methoxy‐N‐(4‐methoxyphenyl)‐N‐phenylbenzenamine (MeTPA)‐based hole‐transporting materials (HTMs) is a significant approach to improve hole mobility of HTMs for perovskite solar cells (PSCs). In this study, a class of simple MeTPA‐based HTMs (H1‐H4) with different π‐bridged electron‐deficient units were designed for the purpose of providing a theoretical model to obtain potential MeTPA‐based HTMs. The results indicated that H2 to H4 exhibit better performance, such as larger Stokes shifts, smaller exciton‐binding energy, better stability, good solubility, and higher hole mobility, in comparison with the parental material H1. H2 to H4 materials with high hole mobility (5.45 × 10−4, 2.70 × 10−1, and 3.99 × 10−3 cm2 V−1 second−1, respectively) may embody promising HTMs to yield good performance in PSCs. Therefore, the useful information obtained regarding control of the electron‐deficient π‐bridge units of MeTPA‐based HTMs is an effective way to obtain excellent HTMs for PSC applications.