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<p>This paper explores the development of dopant-free small-molecule hole-transporting materials (HTMs) aimed at improving the efficiency of perovskite solar cells (PSCs). We introduce a design strategy based on a pyrrole-centered donor–acceptor–donor architecture with triphenylamine as the electron-donating unit. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, the proposed HTMs were geometry-optimized and evaluated for their electronic structure. Among the designed molecules, the NO<sub>2</sub> and CN substituted derivatives have the lowest band gaps, favorable energy-level alignment and low hole reorganization energies, making them the most promising candidates in the series. The results indicate that these molecules have strong absorption in the visible spectrum, suggesting they could complement the perovskite layer’s light harvesting. Overall, HTM-NO₂ (and HTM-CN) emerge as particularly promising candidates for further study, and these computational results provide guidance for future synthesis and device testing of pyrrole-based dopant-free HTMs.</p>

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Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells

  • 期刊论文

  • 发表日期：

    2025年10月30日

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  • Samira Motehaver,
  • Shahram Moradi Dehaghi,
  • Saeed Taghvaei Ganjali

摘要

This paper explores the development of dopant-free small-molecule hole-transporting materials (HTMs) aimed at improving the efficiency of perovskite solar cells (PSCs). We introduce a design strategy based on a pyrrole-centered donor–acceptor–donor architecture with triphenylamine as the electron-donating unit. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, the proposed HTMs were geometry-optimized and evaluated for their electronic structure. Among the designed molecules, the NO2 and CN substituted derivatives have the lowest band gaps, favorable energy-level alignment and low hole reorganization energies, making them the most promising candidates in the series. The results indicate that these molecules have strong absorption in the visible spectrum, suggesting they could complement the perovskite layer’s light harvesting. Overall, HTM-NO₂ (and HTM-CN) emerge as particularly promising candidates for further study, and these computational results provide guidance for future synthesis and device testing of pyrrole-based dopant-free HTMs.