Abstract
Rational design of hole transport materials (HTMs) is an important way to improve the performance of perovskite solar cells (PSCs). In this work, on basis of the biphenyl and pyrene cores, two methoxyaniline derivatives-based HTMs of HY5 and HY6 have been designed, aiming to explore the influence of the modulated π-bridged cores on the properties of HTMs and the performances of PSC devices. On basis of DFT and TD-DFT combined with Marcus theory, the computational results show the pyrene core endows HY6 with a more planarity and stronger conjugation than the biphenyl core of HY5, which promotes the delocalization of π electrons and the π–π stacking for improvement of the hole transporting. Therefore, the HY6-based device achieved a power conversion efficiency (PCE) (19.34 %) superior to the HY5 (15.50 %) and Spiro-OMeTAD (18.33 %) based devices. Conclusively, rational modulation of π-bridge conjugation is a feasible strategy to obtain the potential HTMs for improvement of the PSCs performance.
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