Theoretical simulation and experimental research of fluorine-substituted carbazole-diphenylamine derivatives as hole transport materials for perovskite solar cells

• Published in: Applied surface science 2025-03, Vol.684, p.161907, Article 161907
• Main Authors: Chen, Xin, Qi, Jiayi, Wu, Fei, Li, Ming, Liu, Xiaorui
• Format: Article
• Language: English
• Subjects: Carbazole diphenylamine; Hole-transport materials; Interface; Methoxy isomerism; Perovskite solar cells
• ISSN: 0169-4332
• DOI: 10.1016/j.apsusc.2024.161907

[Display omitted] •Molecular customization of fluorine-substituted hole transport materials are designed.•The designed molecules are investigated by theoretical calculations and experimental research.•The synergistic effect of methoxy and fluorinated groups in hole transport materials is an effective tactic.•The experimental results verify the reliability of the theoretical model. The film quality of the hole transporting layer in perovskite solar cells (PSCs) strongly depends on molecular structure and properties. Herein, a series of isomeric hole transport materials (HTMs) in terms of the fluorine-substituted carbazole-diphenylamine derivatives (CX7-CX10) are designed and studied employing density functional theory (DFT), molecular dynamics (MD), and Marcus theory. According to the results of theoretical simulation, the designed CX7-CX10 can act as the HTMs for PSCs application. Especially, CX10 molecule exhibits better performance such as good solubility, suitable energy level, high hole mobility, strong interfacial interaction between perovskite and HTMs. In order to verify result of theoretical calculation, the designed CX7-CX10 were applied in PSCs devices. The experimental results further manifest the ortho-methoxy-substituted CX10 interacts with active sites on the perovskite surface, leading to stronger interfacial adsorption and suppressing defects at the perovskite/HTMs interface, which contributes to superior power conversion efficiency (PCE) in comparison with those of CX8-CX9. Therefore, the isomeric CX10 may act as a promising HTMs for further PSCs application. Moreover, the strategy toward synergistic effect of methoxy and fluorinated groups in carbazole-diphenylamine derivatives is feasible method to obtain potential HTMs for PSC devices.