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Tailoring Self-Assembled Monolayers through Electron-Donating and -Withdrawing Substituents for Inverted Perovskite
Ziyang Xia1,2, Ziqi Zhao1, Lixiang Li1
1Institute for Energy Research, School of Energy and Power Engineering, Jiangsu University, Zhenjiang 212013, China.
The Journal of Physical Chemistry Letters
|May 22, 2026
Summary
Engineering self-assembled monolayers (SAMs) with electron-donating groups enhances perovskite solar cell (PSC) efficiency and stability by optimizing interfacial properties and charge transfer. This study clarifies substituent effects for advanced HTL materials.
Area of Science:
- Materials Science
- Renewable Energy
- Surface Chemistry
Background:
- Self-assembled monolayers (SAMs) are crucial hole-transport layers (HTLs) in perovskite solar cells (PSCs).
- Functional groups on SAMs influence their properties and device performance, but the underlying mechanisms are not fully understood.
Purpose of the Study:
- To investigate the structure-property-performance relationships of triphenylamine-based SAMs with varying functional groups (electron-donating, neutral, electron-withdrawing).
- To elucidate the mechanism by which functional groups modulate SAM properties and impact PSC performance.
Main Methods:
- Systematic engineering of triphenylamine-based SAMs with methyl (-CH3, EDG), hydrogen (-H, neutral), and cyano (-CN, EWG) substituents.
- Characterization of SAM properties including molecular electron density, intermolecular stacking, and surface coverage on indium tin oxide (ITO).
- Fabrication and performance evaluation of inverted PSCs utilizing the engineered SAMs.
Main Results:
- The EDG-substituted SAM (TP-Me) showed increased electron density, enhanced π-π stacking, and uniform ITO coverage, improving hole transfer and perovskite film quality.
- The EWG-substituted SAM led to molecular electron deficiency and degraded hole selectivity.
- Inverted PSCs with TP-Me achieved a high power conversion efficiency (PCE) of 25.79% and superior operational stability.
Conclusions:
- Substituent engineering of SAMs is pivotal for optimizing interfacial properties in PSCs.
- Electron-donating groups enhance SAM performance by improving charge transfer and film formation, leading to high-efficiency and stable perovskite solar cells.
