Exploration of conjugated π-bridge units in ,-bis(4-methoxyphenyl)naphthalen-2-amine derivative-based hole transporting materials for perovskite solar cell applications: a DFT and experimental investigation.

Organic small molecules as hole-transporting materials (HTMs) are an important part of perovskite solar cells (PSCs). On basis of the arylamine-based HTM ( H101), two ,-bis(4-methoxyphenyl)naphthalen-2-amine derivative-based HTMs (CP1 and CP2) with different conjugated π-bridge cores of fused aromatic ring are designed. The CP1 and CP2 were investigated by DFT and TD-DFT in combination with Marcus theory.