A rational design of hole-transport small molecules based on fluorene with different modified groups for organic lead-halide perovskite solar cells

作者：Zhang, Yue; Guo, Jia; Su, Huishuang; Li, Junfeng; Wu, Wenpeng^*; Wang, Li^*

来源：Dyes and Pigments, 2018, 154: 275-281.

DOI：10.1016/j.dyepig.2018.03.019

• Hole transport materials
• Hole mobility
• HTM-Perovskite
• Molecular dynamics
• First principle

The influence of substituted groups on properties is investigated for three organic hole transport materials (HTMs), HT1, HT1-P, and HT1-OP, by combination of first principle and molecular dynamics. They have the same fluorene-based core group along with the different substituted groups. Their properties are compared from frontier molecular orbital, absorption spectrum, hole mobility, and others. More importantly, the HTM-perovskite system is considered to uncover the variation of HTM and perovskite after adsorbed HTM. Since hole mobility is one of the most important items to evaluate the performance of HTM, its accuracy is required to be carefully confirmed. Due to the lack of corresponding crystal structure, it is difficult to know the molecular stacking model that plays a vital role in determining the hole mobility. By comparison with a serials of similar HTMs, the accuracy of hole mobility is finally confirmed. The properties of HTM would not definitely be changed by employment of different substituted groups or core groups, which is related with their electronic structure. It is necessary to screen them by theoretical method before application.

• 出版日期2018-7
• 单位河南大学