Flexibility meets rigidity: a self-assembled monolayer materials strategy for perovskite solar cells

Jie Yang; Geping Qu; Ying Qiao; Siyuan Cai; Jiayu Hu; Shaoyu Geng; Ya Li; Yeming Jin; Nan Shen; Shi Chen; Alex K.-Y. Jen; Zong-Xiang Xu

doi:10.1038/s41467-025-62388-4

Flexibility meets rigidity: a self-assembled monolayer materials strategy for perovskite solar cells

Jie Yang (Co-first Author), Geping Qu^* (Co-first Author), Ying Qiao (Co-first Author), Siyuan Cai (Co-first Author), Jiayu Hu, Shaoyu Geng, Ya Li, Yeming Jin, Nan Shen, Shi Chen^*, Alex K.-Y. Jen^*, Zong-Xiang Xu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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Abstract

Self-assembled monolayer (SAM) materials have emerged as promising materials for interface engineering in perovskite solar cells. However, achieving an optimal balance between molecular packing density, charge transport efficiency, and defect passivation remains a challenge. In this work, we propose a SAM material design strategy that synergizes flexible head groups with rigid linking groups. Using (4-(diphenylamino)phenyl)phosphonic acid as a model molecule, Compared to traditional materials such as (4-(9H-carbazol-9-yl)phenyl)phosphonic acid and (4-(diphenylamino)phenethyl)phosphonic acid, our material generates a high-quality perovskite layer. This design achieves superior energy level alignment, improved hole extraction, and enhanced charge transport efficiency, effectively reducing non-radiative recombination. (4-(diphenylamino)phenyl)phosphonic acid-based device achieve power conversion efficiency of 26.21% and 24.49% for small- (0.0715 cm²) and large-area (1 cm²), respectively. This work establishes an effective approach to SAM molecular design, providing a clear pathway for improving both the efficiency and long-term stability of perovskite solar cells through interface engineering. © The Author(s) 2025.

Original language	English
Article number	6968
Journal	Nature Communications
Volume	16
Online published	29 Jul 2025
DOIs	https://doi.org/10.1038/s41467-025-62388-4
Publication status	Published - 2025

Funding

This work was financially supported by the National Natural Science Foundation of China (62004089, 62374053, 22479071), the Major Program of Guangdong Basic and Applied Research Foundation (Nos. 2019B121205001), and the Special Zone Support Program for Outstanding Talents of Henan University. A.K.Y.J. thanks the sponsorship of the Lee Shau-Kee Chair Professor (Materials Science), and the support from the APRC Grants (9380086, 9610419, 9610440, 9610492, 9610508) of the City University of Hong Kong, the MHKJFS Grant (MHP/054/23) and MRP Grant (MRP/040/21X) from the Innovation and Technology Commission of Hong Kong, the Green Tech Fund (202020164) from the Environment and Ecology Bureau of Hong Kong, the GRF grants (11304424, 11307621, 11316422) and CRS grants (CRS_CityU104/23, CRS_HKUST203/23) from the Research Grants Council of Hong Kong, and the Guangzhou Huangpu Technology Bureau (2022GH02).

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

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This full text is made available under CC-BY-NC-ND 4.0. https://creativecommons.org/licenses/by-nc-nd/4.0/

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abstract = "Self-assembled monolayer (SAM) materials have emerged as promising materials for interface engineering in perovskite solar cells. However, achieving an optimal balance between molecular packing density, charge transport efficiency, and defect passivation remains a challenge. In this work, we propose a SAM material design strategy that synergizes flexible head groups with rigid linking groups. Using (4-(diphenylamino)phenyl)phosphonic acid as a model molecule, Compared to traditional materials such as (4-(9H-carbazol-9-yl)phenyl)phosphonic acid and (4-(diphenylamino)phenethyl)phosphonic acid, our material generates a high-quality perovskite layer. This design achieves superior energy level alignment, improved hole extraction, and enhanced charge transport efficiency, effectively reducing non-radiative recombination. (4-(diphenylamino)phenyl)phosphonic acid-based device achieve power conversion efficiency of 26.21% and 24.49% for small- (0.0715 cm2) and large-area (1 cm2), respectively. This work establishes an effective approach to SAM molecular design, providing a clear pathway for improving both the efficiency and long-term stability of perovskite solar cells through interface engineering. {\textcopyright} The Author(s) 2025.",

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T2 - a self-assembled monolayer materials strategy for perovskite solar cells

AU - Yang, Jie

AU - Qu, Geping

AU - Qiao, Ying

AU - Cai, Siyuan

AU - Hu, Jiayu

AU - Geng, Shaoyu

AU - Li, Ya

AU - Jin, Yeming

AU - Shen, Nan

AU - Chen, Shi

AU - Jen, Alex K.-Y.

AU - Xu, Zong-Xiang

PY - 2025

Y1 - 2025

N2 - Self-assembled monolayer (SAM) materials have emerged as promising materials for interface engineering in perovskite solar cells. However, achieving an optimal balance between molecular packing density, charge transport efficiency, and defect passivation remains a challenge. In this work, we propose a SAM material design strategy that synergizes flexible head groups with rigid linking groups. Using (4-(diphenylamino)phenyl)phosphonic acid as a model molecule, Compared to traditional materials such as (4-(9H-carbazol-9-yl)phenyl)phosphonic acid and (4-(diphenylamino)phenethyl)phosphonic acid, our material generates a high-quality perovskite layer. This design achieves superior energy level alignment, improved hole extraction, and enhanced charge transport efficiency, effectively reducing non-radiative recombination. (4-(diphenylamino)phenyl)phosphonic acid-based device achieve power conversion efficiency of 26.21% and 24.49% for small- (0.0715 cm2) and large-area (1 cm2), respectively. This work establishes an effective approach to SAM molecular design, providing a clear pathway for improving both the efficiency and long-term stability of perovskite solar cells through interface engineering. © The Author(s) 2025.

AB - Self-assembled monolayer (SAM) materials have emerged as promising materials for interface engineering in perovskite solar cells. However, achieving an optimal balance between molecular packing density, charge transport efficiency, and defect passivation remains a challenge. In this work, we propose a SAM material design strategy that synergizes flexible head groups with rigid linking groups. Using (4-(diphenylamino)phenyl)phosphonic acid as a model molecule, Compared to traditional materials such as (4-(9H-carbazol-9-yl)phenyl)phosphonic acid and (4-(diphenylamino)phenethyl)phosphonic acid, our material generates a high-quality perovskite layer. This design achieves superior energy level alignment, improved hole extraction, and enhanced charge transport efficiency, effectively reducing non-radiative recombination. (4-(diphenylamino)phenyl)phosphonic acid-based device achieve power conversion efficiency of 26.21% and 24.49% for small- (0.0715 cm2) and large-area (1 cm2), respectively. This work establishes an effective approach to SAM molecular design, providing a clear pathway for improving both the efficiency and long-term stability of perovskite solar cells through interface engineering. © The Author(s) 2025.

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Flexibility meets rigidity: a self-assembled monolayer materials strategy for perovskite solar cells

Abstract

Funding

UN SDGs

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GRF: Development of Multifunctional Redox Mediators to Mitigate Halide Segregation in Wide-Bandgap Perovskites for Perovskite Based Tandem Solar Cells

ITF: Innovative Technology and Critical Materials for Developing Flexible Tandem Solar Cells with Ultra-high Specific Power

NSFC-CRS: Integrated Material Design and Device Engineering to Overcome the Limits of Non-radiative Losses and Stability in Next-generation Organic Photovoltaics

Cite this

Flexibility meets rigidity: a self-assembled monolayer materials strategy for perovskite solar cells

Abstract

Funding

UN SDGs

Publisher's Copyright Statement

RGC Funding Information

Access Output

Other Access Options

Permanent Link

Other Files and Links

Fingerprint

Projects

GRF: Development of Multifunctional Redox Mediators to Mitigate Halide Segregation in Wide-Bandgap Perovskites for Perovskite Based Tandem Solar Cells

ITF: Innovative Technology and Critical Materials for Developing Flexible Tandem Solar Cells with Ultra-high Specific Power

NSFC-CRS: Integrated Material Design and Device Engineering to Overcome the Limits of Non-radiative Losses and Stability in Next-generation Organic Photovoltaics

Cite this