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

摘要

Modulation of the electron-deficient p-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 p-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 x 10(-4), 2.70 x 10(-1), and 3.99 x 10(-3) cm(2) 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 p-bridge units of MeTPA-based HTMs is an effective way to obtain excellent HTMs for PSC applications.