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<p>Hole transporting materials (HTMs), which promote charge extraction and transport while reducing recombination losses, have a significant impact on stability and effectiveness of perovskite solar cells (PSCs). Development of effective HTMs is crucial as they significantly affect PSCs efficiency. This study discovers potentials of various imidazole (IM)-based derivatives to function as hole transporters, employing density functional theory (DFT) and Marcus hopping model. It was demonstrated that the IM-based compounds had appropriate HOMO and LUMO levels with respect to perovskite layer and Ag cathode, except for five O and S-containing samples. Notably, hole mobilities of all molecules were obtained for perfect crystalline unit cells, ranging from 6.376 cm<sup>2</sup>V<sup>−1</sup>s<sup>− 1</sup> (in C-IM-NO<sub>2</sub>) to 47.349 cm<sup>2</sup>V<sup>−1</sup>s<sup>− 1</sup> (in S-IM-NO<sub>2</sub>), validating they could be very favorable HTMs. The H-containing substances with the utmost stability and appropriately high photovoltaic performances were determined as the most favored HTMs among all materials examined. This study underscored potential of neutral (H), electron donor (Me), and electron acceptor (NO<sub>2</sub>) substituents as a cost-effective and versatile next-generation HTMs and provided a theoretical foundation for experimental fabrication of highly efficient and stable PSCs.</p>

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Imidazole-based materials as effective hole transporters for perovskite photovoltaics: a computational DFT study

  • 期刊论文

  • 发表日期：

    2026年3月28日

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  • Sahar Hemmati Zamharir,
  • Zahra Shariatinia,
  • Morteza Vahedpour

摘要

Hole transporting materials (HTMs), which promote charge extraction and transport while reducing recombination losses, have a significant impact on stability and effectiveness of perovskite solar cells (PSCs). Development of effective HTMs is crucial as they significantly affect PSCs efficiency. This study discovers potentials of various imidazole (IM)-based derivatives to function as hole transporters, employing density functional theory (DFT) and Marcus hopping model. It was demonstrated that the IM-based compounds had appropriate HOMO and LUMO levels with respect to perovskite layer and Ag cathode, except for five O and S-containing samples. Notably, hole mobilities of all molecules were obtained for perfect crystalline unit cells, ranging from 6.376 cm2V−1s− 1 (in C-IM-NO2) to 47.349 cm2V−1s− 1 (in S-IM-NO2), validating they could be very favorable HTMs. The H-containing substances with the utmost stability and appropriately high photovoltaic performances were determined as the most favored HTMs among all materials examined. This study underscored potential of neutral (H), electron donor (Me), and electron acceptor (NO2) substituents as a cost-effective and versatile next-generation HTMs and provided a theoretical foundation for experimental fabrication of highly efficient and stable PSCs.