Hybrid Self‐Assembled Molecular Interlayers for Efficient and Stable Inverted Perovskite Solar Cells

Abstract Self‐assembled molecules (SAMs) have been widely employed as hole transport layers (HTLs) in inverted perovskite solar cells (PSCs). However, the carbazole core of [4‐(3,6‐dimethyl‐9H‐carbazol‐9‐yl)butyl]phosphonic acid (Me‐4PACz) is insufficiently effective for passivating defects at the “bottom” of perovskite films, and the weak anchoring ability of phosphate groups toward the NiO x substrate appears to promote the formation of dimers, trimers, and higher‐order oligomers, resulting in molecular accumulation. Herein, a novel technique is proposed to combine Me‐4PACz with different thiol molecules to modify the buried interface of PSCs. Molecular dynamics simulations and infrared scattering‐type…

• RS
  Russian Science Foundation

  Award: 23‐73‐01057;19‐73‐30020P
• GS
  Guangdong Science and Technology Department

  Award: 2024A0505040018