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<p>Hole transport materials (HTMs) with uniform films, appropriate band alignment, high hole mobility, and processability are crucial for effective perovskite solar cells (PSCs). Herein, we designed and investigated four triphenylamine-based HTMs (M1 to M4) using thiophene-bridged acceptor engineering. Our results revealed that M1–M4 HTMs possess more negative HOMO energies, high solubility, narrower bandgaps, and maximum absorption ranging from 395 to 463&#xa0;nm, along with lower reorganization energies compared to the reference HTM (R). The engineered M1 to M4 HTMs exhibit lower binding energy values, particularly those with electron-withdrawing groups, indicating enhanced exciton dissociation and improved charge transfer. The TDM analysis further demonstrated that these HTMs exhibit higher exciton dissociation and reduced electron coupling. The open-circuit voltage of the studied HTMs is 2.21&#xa0;eV (R), 2.51&#xa0;eV (M1), 2.46&#xa0;eV (M2), 2.49&#xa0;eV (M3), and 2.44&#xa0;eV (M4), highlighting their potential as promising materials for PSCs. The incorporation of thiophene-bridged end-capped acceptors proves to be an effective strategy for developing high-efficiency materials for PSCs. Thus, the engineered M1 to M4 HTMs demonstrate significant promise for application in the solar industry.</p> Graphic Abstract <p></p>

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Tailoring the electronic structure and charge transport in triphenylamine-based hole transporting materials for high-performance perovskite solar cells

  • 期刊论文

  • 发表日期：

    2025年12月13日

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  • Yusra Rahman,
  • Waqar Ali Zahid,
  • Lamia Abu El Maati,
  • Muneerah Aloma,
  • Samira Elaissi,
  • Javed Iqbal

摘要

Hole transport materials (HTMs) with uniform films, appropriate band alignment, high hole mobility, and processability are crucial for effective perovskite solar cells (PSCs). Herein, we designed and investigated four triphenylamine-based HTMs (M1 to M4) using thiophene-bridged acceptor engineering. Our results revealed that M1–M4 HTMs possess more negative HOMO energies, high solubility, narrower bandgaps, and maximum absorption ranging from 395 to 463 nm, along with lower reorganization energies compared to the reference HTM (R). The engineered M1 to M4 HTMs exhibit lower binding energy values, particularly those with electron-withdrawing groups, indicating enhanced exciton dissociation and improved charge transfer. The TDM analysis further demonstrated that these HTMs exhibit higher exciton dissociation and reduced electron coupling. The open-circuit voltage of the studied HTMs is 2.21 eV (R), 2.51 eV (M1), 2.46 eV (M2), 2.49 eV (M3), and 2.44 eV (M4), highlighting their potential as promising materials for PSCs. The incorporation of thiophene-bridged end-capped acceptors proves to be an effective strategy for developing high-efficiency materials for PSCs. Thus, the engineered M1 to M4 HTMs demonstrate significant promise for application in the solar industry.

Graphic Abstract