Publication date: 11th March 2026
In the recent years, perovskite solar cells (PSCs) have achieved significant power conversion efficiencies;[1] however, defect-mediated non-radiative recombination and interfacial instability remain key barriers to its long-term operational stability.[2] In this work, we report two newly designed donor–acceptor–donor (D–A–D) conjugated small molecules, PyCz and PyCN, employed as bifunctional interfacial layers at the perovskite/hole transport layer interface.
Both molecules contain carbazole donor and a cyanopyridine acceptor core, providing Lewis base sites for defect passivation and favourable energy level alignment for hole extraction.[3] While only marginal improvements in Voc, Jsc, and fill factor were observed, a pronounced enhancement in operational stability was achieved, particularly for PyCz-modified devices. Unencapsulated PSCs with PyCz interfacial layer retained ~90% of their initial efficiency after 1120 minutes of continuous one-sun illumination under ambient conditions (<40% RH), compared to only 8% and 15% retention for control and PyCN-treated devices, respectively.
We comprehend that, the non-polar butyl side chain in PyCz is instrumental in interfacial contact and suppresses recombination and degradation processes, emphasizing the pivotal role of side-chain chemistry in molecular interfacial engineering. These results provide new insights into D–A–D molecular engineering strategies for passivation and optimizing long-term stability, offering a promising pathway toward durable and high-performance perovskite solar cells.
Trupthi Chonamada acknowledges the support and access to the nanofabrication facilities at the Ångström Laboratory, Uppsala University, provided through the Myfab Uppsala infrastructure. This work was partially supported by the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by the Knut and Alice Wallenberg Foundation. Ahipa T. N. is thankful to JAIN (Deemed-to-be University), Bengaluru (Bangalore), Karnataka, India under Minor Project Grant (Ref. No.: JU/MRP/CNMS/101/2025), Science and Engineering Research Board (SERB), Govt. of India, New Delhi, India under Core Research Grant (Project File no.: CRG/2020/003151), for supporting this work.
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