Abstract
Developing efficient and stable hole-transporting materials (HTMs) is very important for improving the stability and increasing the power conversion efficiency of perovskite solar cells (PSCs). Herein, novel Janus dione based HTMs with X-shaped structure were investigated using quantum chemical calculations. The results showed that introducing appropriate groups on both sides of the core led to a suitable HOMO level, good optical properties, and satisfactory stability. Importantly, due to strong inter-molecular electronic coupling, the calculated hole mobility of JT6, is as high as 7.92 cm2 V−1 s−1, which is 50 times higher than that of Spiro-OMeTAD. Simulating the adsorption properties on perovskite material CH3NH3PbI3 has also shown that these high mobility HTMs are easy to adsorb on the surface of perovskite material and can achieve good charge transfer between surface layers. The present findings highlight the potential of Janus dione core based HTMs for efficient PSCs and provide a meaningful practice for the design of HTMs with controllable HOMO levels.
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