Page 75 - Read Online
P. 75
Page 20 of 21 Wen et al. J. Mater. Inf. 2025, 5, 30 https://dx.doi.org/10.20517/jmi.2024.102
13. Yin, X.; Song, Z.; Li, Z.; Tang, W. Toward ideal hole transport materials: a review on recent progress in dopant-free hole transport
materials for fabricating efficient and stable perovskite solar cells. Energy. Environ. Sci. 2020, 13, 4057-86. DOI
14. Kim, H. J.; Phenrat, T.; Tilton, R. D.; Lowry, G. V. Effect of kaolinite, silica fines and pH on transport of polymer-modified zero
valent iron nano-particles in heterogeneous porous media. J. Colloid. Interface. Sci. 2012, 370, 1-10. DOI PubMed
15. Chang, Q.; Yun, Y.; Cao, K.; et al. Highly efficient and stable perovskite solar modules based on FcPF engineered spiro-OMeTAD
6
hole transporting layer. Adv. Mater. 2024, 36, 2406296. DOI
16. Dong, Y.; Rombach, F. M.; Min, G.; et al. Dopant-induced interactions in spiro-OMeTAD: advancing hole transport for perovskite
solar cells. Mater. Sci. Eng. R. Rep. 2025, 162, 100875. DOI
17. Yang, H.; Shen, Y.; Zhang, R.; et al. Composition-conditioning agent for doped spiro-OMeTAD to realize highly efficient and stable
perovskite solar cells. Adv. Energy. Mater. 2022, 12, 2202207. DOI
18. Rombach, F. M.; Haque, S. A.; Macdonald, T. J. Lessons learned from spiro-OMeTAD and PTAA in perovskite solar cells. Energy.
Environ. Sci. 2021, 14, 5161-90. DOI
19. Khan, D.; Liu, X.; Qu, G.; Nath, A. R.; Xie, P.; Xu, Z. X. Nexuses between the chemical design and performance of small molecule
dopant-free hole transporting materials in perovskite solar cells. Small 2023, 19, e2205926. DOI PubMed
20. Guo, H.; Zhang, H.; Shen, C.; et al. A coplanar π-extended quinoxaline based hole-transporting material enabling over 21 % efficiency
for dopant-free perovskite solar cells. Angew. Chem. Int. Ed. Engl. 2021, 60, 2674-9. DOI
21. Yang, K.; Liao, Q.; Huang, J.; et al. Intramolecular noncovalent interaction-enabled dopant-free hole-transporting materials for high-
performance inverted perovskite solar cells. Angew. Chem. Int. Ed. Engl. 2022, 61, 202113749. DOI
22. Yu, X.; Gao, D.; Li, Z.; et al. Green-solvent processable dopant-free hole transporting materials for inverted perovskite solar cells.
Angew. Chem. Int. Ed. Engl. 2023, 62, 202218752. DOI
23. Jeong, M.; Choi, I. W.; Yim, K.; et al. Large-area perovskite solar cells employing spiro-Naph hole transport material. Nat. Photon.
2022, 16, 119-25. DOI
24. Yu, W.; Yang, Q.; Zhang, J.; et al. Simple is best: a p-phenylene bridging methoxydiphenylamine-substituted carbazole hole
transporter for high-performance perovskite solar cells. ACS. Appl. Mater. Interfaces. 2019, 11, 30065-71. DOI
25. Qiu, J.; Liu, H.; Li, X.; Wang, S.; Zhang, F. Impact of 9-(4-methoxyphenyl) carbazole and benzodithiophene cores on performance and
stability for perovskite solar cells based on dopant-free hole-transporting materials. Solar. RRL. 2019, 3, 1900202. DOI
26. Liu, X.; Ding, X.; Ren, Y.; et al. A star-shaped carbazole-based hole-transporting material with triphenylamine side arms for
perovskite solar cells. J. Mater. Chem. C. 2018, 6, 12912-8. DOI
27. Zhang, F.; Liu, X.; Yi, C.; et al. Dopant-free donor (D)-π-D-π-D conjugated hole-transport materials for efficient and stable perovskite
solar cells. ChemSusChem 2016, 9, 2578-85. DOI
28. Zhang, R.; Rong, F.; Lai, G.; Wu, G.; Ye, Y.; Zheng, J. Machine learning descriptors for crystal materials: applications in Ni-rich
layered cathode and lithium anode materials for high-energy-density lithium batteries. J. Mater. Inf. 2024, 4, 17. DOI
29. Shi, Y.; Zhang, Y.; Wen, J.; et al. Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van
der Waals heterostructures. Mater. Genome. Eng. Adv. 2024, 2, e76. DOI
30. Shang, Y.; Xiong, Z.; An, K.; Hauch, J. A.; Brabec, C. J.; Li, N. Materials genome engineering accelerates the research and
development of organic and perovskite photovoltaics. Maters. Genome. Eng. Adv. 2024, 2, e28. DOI
31. Gan, Y.; Miao, N.; Lan, P.; Zhou, J.; Elliott, S. R.; Sun, Z. Robust design of high-performance optoelectronic chalcogenide crystals
from high-throughput computation. J. Am. Chem. Soc. 2022, 144, 5878-86. DOI PubMed
32. Sa, B.; Hu, R.; Zheng, Z.; et al. High-throughput computational screening and machine learning modeling of Janus 2D III–VI van der
Waals heterostructures for solar energy applications. Chem. Mater. 2022, 34, 6687-701. DOI
33. Xu, J.; Chen, H.; Grater, L.; et al. Anion optimization for bifunctional surface passivation in perovskite solar cells. Nat. Mater. 2023,
22, 1507-14. DOI
34. Zhang, B.; Zeng, H.; Yin, H.; et al. Combining component screening, machine learning and molecular engineering for the design of
high-performance inverted perovskite solar cells. Energy. Environ. Sci. 2024, 17, 5532-41. DOI
35. Wang, X.; Wang, M.; Zhang, Z.; et al. De novo design of spiro-type hole-transporting material: anisotropic regulation toward efficient
and stable perovskite solar cells. Research 2024, 7, 0332. DOI PubMed PMC
36. Sun, Z.; Long, R. Thia[5]helicene-based D−π–A-type molecular semiconductors for stable and efficient perovskite solar cells: a
theoretical study. J. Phys. Chem. C. 2023, 127, 8953-62. DOI
37. Sun, Z. Z.; Li, Y.; Xu, X. L. Donor engineering of a benzothiadiazole-based D-A-D-type molecular semiconductor for perovskite solar
cells: a theoretical study. Phys. Chem. Chem. Phys. 2024, 26, 6817-25. DOI
38. Zhu, W.; Zhou, K.; Fo, Y.; et al. Rational design of small molecule hole-transporting materials with a linear π-bridge for highly
efficient perovskite solar cells. Phys. Chem. Chem. Phys. 2022, 24, 18793-804. DOI
39. Paramasivam, G.; Sambasivam, S.; Kumar Ravva, M. Designing donor-acceptor-donor (D-A-D) type molecules for efficient hole-
transporting in perovskite solar cells - a DFT study. ChemistrySelect 2023, 8, e202204462. DOI
40. Wu, J.; Torresi, L.; Hu, M.; et al. Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells. Science
2024, 386, 1256-64. DOI
41. Faruque, M. O.; Akter, S.; Limbu, D. K.; Kilway, K. V.; Peng, Z.; Momeni, M. R. High-throughput screening, crystal structure
prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar
cells. Cryst. Growth. Des. 2024, 24, 8950-60. DOI

