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Wen et al. J. Mater. Inf. 2025, 5, 30 Journal of
DOI: 10.20517/jmi.2024.102
Materials Informatics

Research Article Open Access

Accelerated discovery of high-performance small-
molecule hole transport materials via molecular

splicing, high-throughput screening, and machine
learning

4
2
2
1
2,*
Jiansen Wen 1,2,# , Shuwen Yang 1,3,4,# , Linqin Jiang , Yudong Shi , Zhihan Huang , Ping Li , Hao Xiong , Ze
4
4
4
Yu , Xushan Zhao , Bo Xu , Bo Wu 1,3,* , Baisheng Sa 1,* , Yu Qiu 2
1
Multiscale Computational Materials Facility & Materials Genome Institute, School of Materials Science and Engineering, Fuzhou
University, Fuzhou 350100, Fujian, China.
2
Key Laboratory of Green Perovskites Application of Fujian Province Universities, Fujian Jiangxia University, Fuzhou 350100,
Fujian, China.
3
Materials Design and Manufacture Simulation Facility, School of Advanced Manufacturing, Fuzhou University, Jinjiang 362200,
Fujian, China.
4
Fujian Science and Technology Innovation Laboratory for Energy Devices (21C-Lab), Contemporary Amperex Technology Co.,
Limited (CATL), Ningde 352100, Fujian, China.
#
Authors contributed equally.
* Correspondence to: Prof. Linqin Jiang, Key Laboratory of Green Perovskites Application of Fujian Province Universities, Fujian
Jiangxia University, No. 2 Xiyuangong Road, Fuzhou 350100, Fujian, China, E-mail: linqinjiang@fjjxu.edu.cn; Prof. Bo Wu, Prof.
Baisheng Sa, Multiscale Computational Materials Facility & Materials Genome Institute, School of Materials Science and
Engineering, Fuzhou University, No. 2 Wulongjiang Avenue, Fuzhou 350100, Fujian, China, E-mail: wubo@fzu.edu.cn;
bssa@fzu.edu.cn
How to cite this article: Wen, J.; Yang, S.; Jiang, L.; Shi, Y.; Huang, Z.; Li, P.; Xiong, H.; Yu, Z.; Zhao, X.; Xu, B.; Wu, B.; Sa, B.; Qiu, Y.
Accelerated discovery of high-performance small-molecule hole transport materials via molecular splicing, high-throughput
screening, and machine learning. J. Mater. Inf. 2025, 5, 30. https://dx.doi.org/10.20517/jmi.2024.102
Received: 30 Dec 2024 First Decision: 6 Feb 2025 Revised: 25 Mar 2025 Accepted: 2 Apr 2025 Published: 15 Apr 2025
Academic Editor: Sergei Manzhos Copy Editor: Pei-Yun Wang Production Editor: Pei-Yun Wang

Abstract
As the most representative and widely utilized hole transport material (HTM), spiro-OMeTAD encounters
challenges including limited hole mobility, high production costs, and demanding synthesis conditions. These
issues have a notable impact on the overall performance of perovskite solar cells (PSCs) based on spiro-OMeTAD
and hinder its large-scale commercial application. Consequently, there exists a strong demand for high-throughput
computational design of novel small-molecule HTMs (SM-HTMs) that are cost-effective, easy to synthesize, and
offer excellent performance. In this study, a systematic and iterative design and development process for SM-

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