Citation: Ruiqin Wang, Lei Yang, Jiayi Qi, Xin Chen, Ming Li, Yong Hua, Rongxing He, Xiaorui Liu. Theoretical simulation and experimental study toward the isomerization of dibenzothiophene based hole transporting materials for perovskite solar cells[J]. Chinese Chemical Letters, ;2026, 37(5): 110891. doi: 10.1016/j.cclet.2025.110891 shu

Theoretical simulation and experimental study toward the isomerization of dibenzothiophene based hole transporting materials for perovskite solar cells

Ruiqin Wang ^{a, c, 1} ,
Lei Yang ^{b, 1} ,
Jiayi Qi ^a ,
Xin Chen ^a ,
Ming Li ^a ,
Yong Hua ^{b, *,} ,
Rongxing He ^{a, *,} ,
Xiaorui Liu ^{a, *,}

a.
Chongqing Key Laboratory of Soft-Matter Material Chemistry and Function Manufacturing, School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China
b.
Yunnan Key Laboratory for Micro/Nano Materials & Technology, School of Materials and Energy, Yunnan University, Kunming 650091, China
c.
State Key Laboratory of Mechanics and Control of Mechanical Structures, Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education, Institute for Frontier Science, College of Mechanical and Electrical Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China

huayong@ynu.edu.cn

herx@swu.edu.cn

liuxiaorui@swu.edu.cn

Received Date: 20 November 2024
Revised Date: 15 January 2025
Accepted Date: 20 January 2025
Available Online: 20 January 2025

Figures(4)

Structural design is an effective way to realize the functional construction of hole transporting materials (HTMs). In order to have an insight into the relationship between molecular structure and function of HTMs, three isomeric HTMs (RQ1, RQ2 and RQ3) are constructed with functional group of dibenzothiophene which is connected to different positions on the side chains of carbazole-aromatic derivatives. In combination with computational simulation and experimental study, although the isomeric RQ1–RQ3 with the same molecular formula exhibit similar frontier molecular orbital energy levels and optical absorption, their hole transporting ability and interaction at perovskite/HTMs interface in perovskite solar cells (PSCs) are completely different. In comparison with the RQ2 (18.69%) and RQ3 (22.56%), the results indicate that the molecule RQ1 in PSCs application can yield higher power conversion efficiency (23.50%) because of its higher hole mobility and effective charge transfer at perovskite/HTMs interface. Moreover, the mutually corroborating between the computational simulation and the experimental results demonstrate the reliability of the theoretical model for molecular design of isomeric HTMs. This strategy of obtaining high-performance HTMs through simple structural design is expected to inspire researchers to further optimize the efficiency of PSCs.
- Hole transporting materials,
- Perovskite solar cells,
- Isomerization engineering,
- Interfacial charge transfer,
- Theoretical calculations
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