Proceedings of MATSUS Fall 2026 Conference (MATSUSFall26)
Publication date: 22nd July 2026
Phosphonic acid-functionalized carbazole derivatives (PACz series) have become a standard choice as anchorable hole-selective materials in positive–intrinsic–negative (p–i–n) perovskite solar cells (PSCs).[1,2 ] Recently, symmetric π-expansion of the carbazole core with fused phenyl rings has improved both efficiency and stability over conventional PACz derivatives.[3]
Moving forward, further π-extension of the carbazole core with multiple fused phenyl rings can induce a more twisted molecular geometry, which is expected to further suppress intermolecular interactions and aggregation, thereby promoting homogeneous hole-selective layer.[4,5] Such expansion can also generate helical chirality, enabling exploration of the chiral-induced spin selectivity (CISS) effect for advanced electronic applications.[6]
In this study, we designed and synthesized a phosphonic acid-functionalized helically shaped molecule, 4PNTCz, featuring a π-conjugated phenanthrene-fused carbazole core. The more favorable band alignment and superior hole injection from 4PNTCz to ITO, compared with those of PACz-based references, were confirmed by transient surface photovoltage spectroscopy (tr-SPV) and steady-state SPV measurements.
Device evaluations demonstrated the potential of 4PNTCz as a hole-selective material in p–i–n PSCs. Single-junction devices with perovskite bandgaps of 1.53, 1.56, and 1.77 eV achieved maximum PCEs of 25.8%, 24.1%, and 21.2%, respectively. The 1.56 eV-based device exhibited high operational stability, retaining 89% of its maximum efficiency after 1730 h of continuous illumination under the ISOS-L-1 protocol. Moreover, monolithic all-perovskite tandem devices incorporating 4PNTCz in the 1.77 eV top cell achieved a maximum PCE of 29.8%.
In this presentation, our molecular design, synthesis, characterization, and device evaluation will be introduced in detail.
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