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Related Experiment Video

Updated: Jul 14, 2026

Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
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Rational Tailoring of Hole-Selective Self-Assembly Monolayers Based on Sulfur-Containing Heterocycles for

Chun-To Wong1, Jie Zeng1, Xiaofeng Huang2

  • 1Department of Materials Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong SAR.

Angewandte Chemie (International Ed. in English)
|July 13, 2026
PubMed
Summary

Novel self-assembled monolayers (SAMs) enhance perovskite solar cell (PSC) performance by improving interfacial properties and reducing defects. This molecular engineering strategy leads to highly efficient and stable PSCs.

Keywords:
carbazoledefect passivationhole‐selective layerperovskite solar cellsself‐assembled monolayer

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Area of Science:

  • Materials Science
  • Chemistry
  • Physics

Background:

  • Conventional hole-selective self-assembled monolayers (SAMs) for perovskite solar cells (PSCs) primarily focus on electronic tuning, often overlooking their potential as crystallization templates and defect passivators.
  • Instability of Lewis-basic thioalkyl groups in existing SAMs limits their effectiveness in PSCs.

Purpose of the Study:

  • To develop novel SAMs that improve the performance and stability of PSCs by addressing crystallization templating and defect passivation.
  • To engineer SAMs with enhanced interfacial properties, including ordered assembly, improved hole mobility, and reduced trap density.

Main Methods:

  • Synthesis of two novel non-centrosymmetric SAMs, TP and BTP, based on a carbazole framework with sulfur-containing heterocycles (thiophene derivatives).
  • Characterization of SAM properties, including electronic structure, stability, and intermolecular interactions (C-H···π and S···π).
  • Fabrication and testing of inverted PSCs using the developed SAMs, evaluating device efficiency, fill factor, and long-term stability.

Main Results:

  • The BTP SAM, featuring an extended conjugated scaffold, demonstrated reduced sulfur electron density, superior stability, and stronger intermolecular interactions compared to TP.
  • BTP enabled dense, ordered SAM assembly on ITO, leading to enhanced hole mobility, built-in potential, and wettability.
  • BTP effectively passivated undercoordinated Pb2+ ions at the buried interface via Lewis acid-base interactions, significantly reducing trap density and non-radiative recombination.

Conclusions:

  • The developed sulfur-containing heterocyclic SAMs offer a molecular engineering strategy for simultaneously optimizing electronic properties, interfacial assembly, and defect passivation in PSCs.
  • The BTP SAM significantly improved the performance of inverted PSCs, achieving a champion efficiency of 26.85% with excellent operational stability (retaining 96% after 1100 h at 65 °C).
  • This approach provides a pathway towards high-performance and stable perovskite solar cells by addressing critical interfacial challenges.