Unlocking Anchoring Group Mechanisms in Molecule‐Based Hole‐Selective Contacts for Perovskite Solar Cells

Le résumé fourni par la source

Molecular‐based selective contacts (MSCs), comprisinganchoring groups, spacers, and terminal groups, optimize electrode interfaces in perovskite solar cells (PSCs). While prior studies focused on spacer/terminal engineering to tune ITO interactions and energy alignment, the anchoring group—directly governing MSCs attachment to ITO—remains underexplored. Here, three MSCs with identical spacers/terminal groups but differing anchoring groups (phosphonic, carboxylic, and boronic acid) were compared. The phosphonic acid‐anchored molecule, (2‐(pyren‐1‐yl)ethyl)phosphonic acid (Py‐P), exhibited the highest ITO packing density and binding strength, alongside optimal perovskite energy alignment. This configuration enabled efficient hole extraction and minimized interfacial losses. Consequently, Py‐P‐based PSCs (1.55 eV bandgap) achieved a champion power conversion efficiency (PCE) of 26.4% and retained >98% of initial efficiency after 500 h of maximum power point tracking, demonstrating superior operational stability. The work underscores the critical role of anchoring groups in MSC design for high‐performance PSCs.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.